Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_q644fck1t3lalv3cmln0l7rg45, O_RDWR) failed: No such file or directory (2) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109

Warning: session_write_close() [function.session-write-close]: Failed to write session data (files). Please verify that the current setting of session.save_path is correct (/tmp/session) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109
Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-isobutyl-9-methoxy-7-(2-thienyl)-3,5-dihydro-2H-1,4-benzoxazepine 4-isobutyl-9-methoxy-7-(2-thieny…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.08 1.8 -36.49 1 3 1 23 318.462 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[9-but-3-ynoxy-7-(5-methyl-2-thienyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methoxy-ethanone 1-[9-but-3-ynoxy-7-(5-methyl-2-t…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.91 1.52 -15.88 0 5 0 48 385.485 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[9-but-3-ynoxy-7-(5-methyl-2-thienyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pent-4-en-1-one 1-[9-but-3-ynoxy-7-(5-methyl-2-t…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.35 2.39 -12.54 0 4 0 39 395.524 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[9-methoxy-7-(5-methyl-2-thienyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methyl-propan-1-one 1-[9-methoxy-7-(5-methyl-2-thien…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.62 0.86 -12.5 0 4 0 39 345.464 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.72 6 -10.42 1 5 0 59 319.382 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[9-hydroxy-7-(5-methyl-2-thienyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide 3-[9-hydroxy-7-(5-methyl-2-thien…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.87 4.33 -45.4 4 5 1 77 333.433 4 ↓
Mid Mid (pH 6-8) 1.87 2.25 -11.85 3 5 0 76 332.425 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-allyl-3-[9-hydroxy-7-(5-methyl-2-thienyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide N-allyl-3-[9-hydroxy-7-(5-methyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.89 7.21 -45.25 3 5 1 63 373.498 6 ↓
Mid Mid (pH 6-8) 2.89 5.13 -11.26 2 5 0 62 372.49 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-isopropyl-2-[9-methoxy-7-(5-methyl-2-thienyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxo-acetamid N-isopropyl-2-[9-methoxy-7-(5-me…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.27 7.4 -8.92 1 6 0 68 388.489 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3-hydroxypropyl)-7-(5-methyl-2-thienyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol 4-(3-hydroxypropyl)-7-(5-methyl-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.51 4.94 -41.36 3 4 1 54 320.434 4 ↓
Hi High (pH 8-9.5) 2.51 2.87 -8.38 2 4 0 53 319.426 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-2-[9-methoxy-7-(5-methyl-2-thienyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide N-ethyl-2-[9-methoxy-7-(5-methyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.16 8.14 -43.07 2 5 1 52 361.487 5 ↓
Mid Mid (pH 6-8) 3.16 6.11 -12.95 1 5 0 51 360.479 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[9-methoxy-7-(5-methyl-2-thienyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxo-ethyl]urea [2-[9-methoxy-7-(5-methyl-2-thie…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.56 3.79 -14.08 3 7 0 94 375.45 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.95 4.55 -12.15 2 7 0 88 390.461 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.95 4.6 -12.74 2 7 0 88 390.461 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[9-hydroxy-7-(5-methyl-2-thienyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide (2S)-2-[9-hydroxy-7-(5-methyl-2-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.49 3.99 -41.99 4 5 1 77 333.433 3 ↓
Mid Mid (pH 6-8) 2.49 2.01 -12.86 3 5 0 76 332.425 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[9-hydroxy-7-(5-methyl-2-thienyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide (2R)-2-[9-hydroxy-7-(5-methyl-2-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.49 4.15 -41.07 4 5 1 77 333.433 3 ↓
Mid Mid (pH 6-8) 2.49 2.05 -13.06 3 5 0 76 332.425 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[9-hydroxy-7-(5-methyl-2-thienyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N,N-dimethyl-propanam (2S)-2-[9-hydroxy-7-(5-methyl-2-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.11 7.48 -40.04 2 5 1 54 361.487 3 ↓
Mid Mid (pH 6-8) 2.11 5.31 -12.97 1 5 0 53 360.479 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[9-hydroxy-7-(5-methyl-2-thienyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N,N-dimethyl-propanam (2R)-2-[9-hydroxy-7-(5-methyl-2-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.11 7.44 -41.14 2 5 1 54 361.487 3 ↓
Mid Mid (pH 6-8) 2.11 5.27 -11.81 1 5 0 53 360.479 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-methoxy-7-(5-methyl-2-thienyl)-4-(2-propoxyethyl)-3,5-dihydro-2H-1,4-benzoxazepine 9-methoxy-7-(5-methyl-2-thienyl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.04 10.56 -37.38 1 4 1 32 362.515 7 ↓
Mid Mid (pH 6-8) 4.04 8.38 -8.19 0 4 0 31 361.507 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[9-hydroxy-7-(5-methyl-2-thienyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-propoxy-ethanone 1-[9-hydroxy-7-(5-methyl-2-thien…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.05 8.04 -15.95 1 5 0 59 361.463 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(5-methyl-2-thienyl)-4-(2-propoxyethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol 7-(5-methyl-2-thienyl)-4-(2-prop…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.73 8.5 -38.23 2 4 1 43 348.488 6 ↓
Mid Mid (pH 6-8) 3.73 6.32 -7.74 1 4 0 42 347.48 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: propyl propyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.61 7.36 -10.05 1 5 0 59 361.463 6 ↓
Mid Mid (pH 6-8) 3.61 9.37 -43.44 2 5 1 60 362.471 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2,2-difluoroethyl)-7-(5-methyl-2-thienyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol 4-(2,2-difluoroethyl)-7-(5-methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.44 5.85 -9.36 1 3 0 33 325.38 3 ↓
Lo Low (pH 4.5-6) 3.44 7.38 -41.51 2 3 1 34 326.388 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[9-hydroxy-7-(5-methyl-2-thienyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]propyl]aceta N-[(1R)-1-[9-hydroxy-7-(5-methyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.20 5.77 -12.22 2 6 0 79 388.489 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3-methoxypropyl)-7-(5-methyl-2-thienyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol 4-(3-methoxypropyl)-7-(5-methyl-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.12 7.36 -41.28 2 4 1 43 334.461 5 ↓
Mid Mid (pH 6-8) 3.12 5.28 -7.47 1 4 0 42 333.453 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-1-[9-hydroxy-7-(5-methyl-2-thienyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one (2S)-2-amino-1-[9-hydroxy-7-(5-m…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.40 4.03 -48.34 4 5 1 77 333.433 2 ↓
Mid Mid (pH 6-8) 1.40 3.71 -12.74 3 5 0 76 332.425 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2-hydroxyethyl)-7-(5-methyl-2-thienyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol 4-(2-hydroxyethyl)-7-(5-methyl-2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.24 4.31 -37.9 3 4 1 54 306.407 3 ↓
Hi High (pH 8-9.5) 2.24 2.14 -8.79 2 4 0 53 305.399 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-[9-methoxy-7-(5-methyl-2-thienyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methyl-propan-1-ol (2S)-3-[9-methoxy-7-(5-methyl-2-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.29 7.74 -40.24 2 4 1 43 348.488 5 ↓
Hi High (pH 8-9.5) 3.29 5.93 -8.41 1 4 0 42 347.48 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[9-hydroxy-7-(5-methyl-2-thienyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic 3-[9-hydroxy-7-(5-methyl-2-thien…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.38 8.2 -45.6 2 5 0 74 333.409 4 ↓
Hi High (pH 8-9.5) 2.38 6.11 -47.21 1 5 -1 73 332.401 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-ethyl-2-[9-hydroxy-7-(5-methyl-2-thienyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide (2R)-N-ethyl-2-[9-hydroxy-7-(5-m…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.68 6.31 -40.12 3 5 1 63 361.487 4 ↓
Mid Mid (pH 6-8) 2.68 4.43 -12.85 2 5 0 62 360.479 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-ethyl-2-[9-hydroxy-7-(5-methyl-2-thienyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide (2S)-N-ethyl-2-[9-hydroxy-7-(5-m…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.68 6.31 -41.39 3 5 1 63 361.487 4 ↓
Mid Mid (pH 6-8) 2.68 4.43 -13.16 2 5 0 62 360.479 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(dimethylamino)-1-[9-hydroxy-7-(5-methyl-2-thienyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butan-1-o 4-(dimethylamino)-1-[9-hydroxy-7…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.76 8.96 -44.41 2 5 1 54 375.514 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3R)-3-methylsulfanylbutyl]-7-(5-methyl-2-thienyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol 4-[(3R)-3-methylsulfanylbutyl]-7…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.03 10.06 -39.34 2 3 1 34 364.556 5 ↓
Hi High (pH 8-9.5) 4.03 7.98 -7.15 1 3 0 33 363.548 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3S)-3-methylsulfanylbutyl]-7-(5-methyl-2-thienyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol 4-[(3S)-3-methylsulfanylbutyl]-7…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.03 10.06 -40.62 2 3 1 34 364.556 5 ↓
Hi High (pH 8-9.5) 4.03 7.98 -7.56 1 3 0 33 363.548 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(hydroxymethyl)-2-[9-methoxy-7-(5-methyl-2-thienyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]- N-[(1R)-1-(hydroxymethyl)-2-[9-m…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.00 3.84 -15.08 2 7 0 88 404.488 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(hydroxymethyl)-2-[9-methoxy-7-(5-methyl-2-thienyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]- N-[(1S)-1-(hydroxymethyl)-2-[9-m…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.00 3.92 -15.13 2 7 0 88 404.488 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.06 6.16 -10.16 1 5 0 59 347.436 4 ↓
Mid Mid (pH 6-8) 3.06 7.95 -39.55 2 5 1 60 348.444 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.06 6.17 -9.83 1 5 0 59 347.436 4 ↓
Mid Mid (pH 6-8) 3.06 8.21 -40.46 2 5 1 60 348.444 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[9-hydroxy-7-(5-methyl-2-thienyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide 2-[9-hydroxy-7-(5-methyl-2-thien…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.60 3.76 -44.45 4 5 1 77 319.406 3 ↓
Mid Mid (pH 6-8) 1.60 1.73 -13.09 3 5 0 76 318.398 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[9-hydroxy-7-(5-methyl-2-thienyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methyl-butan-1-one (2R)-1-[9-hydroxy-7-(5-methyl-2-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.81 8.05 -12.41 1 4 0 50 345.464 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[9-hydroxy-7-(5-methyl-2-thienyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methyl-butan-1-one (2S)-1-[9-hydroxy-7-(5-methyl-2-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.81 8.05 -12.62 1 4 0 50 345.464 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[9-methoxy-7-(5-methyl-2-thienyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanol 2-[9-methoxy-7-(5-methyl-2-thien…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.54 6.37 -37.19 2 4 1 43 320.434 4 ↓
Mid Mid (pH 6-8) 2.54 4.2 -9.26 1 4 0 42 319.426 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-methoxy-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine 9-methoxy-7-(2-thienyl)-2,3,4,5-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.71 5.91 -43.91 2 3 1 35 262.354 2 ↓
Hi High (pH 8-9.5) 2.71 4.63 -7.24 1 3 0 30 261.346 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[9-hydroxy-7-(5-methyl-2-thienyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methoxy-2-methyl-propan- 1-[9-hydroxy-7-(5-methyl-2-thien…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.98 6.84 -16 1 5 0 59 361.463 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-hydroxy-N-isopropyl-7-(5-methyl-2-thienyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide 9-hydroxy-N-isopropyl-7-(5-methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.74 6.69 -11.12 2 5 0 62 346.452 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-hydroxy-1-[9-methoxy-7-(5-methyl-2-thienyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methyl-propan- 2-hydroxy-1-[9-methoxy-7-(5-meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.67 6.93 -17.33 1 5 0 59 361.463 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.88 4.57 -13.34 3 7 0 102 390.461 5 ↓
Lo Low (pH 4.5-6) 0.88 4.86 -44.39 4 7 1 104 391.469 5 ↓

Parameters Provided:

ring.id = 86217
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 86217 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=86217&filter.purchasability=annotated

Embed Link to Results