UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 58795-03-2; Apalcillin sodium (USAN); D02415 58795-03-2; Apalcillin sodium (U…

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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) 1.51 5.25 -111.29 2 11 -2 167 519.539 6 ↓
Mid Mid (pH 6-8) 1.05 5.46 -74.75 3 11 -1 164 520.547 6 ↓

Analogs

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Popular Name: APPC APPC

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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) 1.51 5.25 -115.47 2 11 -2 167 519.539 6 ↓

Analogs

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Popular Name: N'-[1-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-piperidyl]-N-phenyl-acetohydrazide N'-[1-[(2R)-2-hydroxy-2-(6-metho…

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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) 2.13 6.01 -53.94 3 8 1 92 436.536 7 ↓

Analogs

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Popular Name: N'-[1-[(2S)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-piperidyl]-N-phenyl-acetohydrazide N'-[1-[(2S)-2-hydroxy-2-(6-metho…

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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) 2.13 5.7 -56.43 3 8 1 92 436.536 7 ↓

Analogs

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Popular Name: butyl butyl

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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) 3.60 5.47 -13.04 2 9 0 106 401.467 7 ↓
Lo Low (pH 4.5-6) 3.60 5.89 -37.37 3 9 1 107 402.475 7 ↓

Analogs

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Popular Name: butyl butyl

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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) 3.60 5.52 -12.29 2 9 0 106 401.467 7 ↓
Lo Low (pH 4.5-6) 3.60 5.94 -36.03 3 9 1 107 402.475 7 ↓

Analogs

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Popular Name: (2S,4S)-4-amino-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-2-ol (2S,4S)-4-amino-1-[2-(6-methoxy-…

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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) 0.49 -2.34 -52.06 4 6 1 86 303.386 4 ↓

Analogs

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Popular Name: (2S,4R)-4-amino-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-2-ol (2S,4R)-4-amino-1-[2-(6-methoxy-…

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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) 0.49 -2.32 -50.38 4 6 1 86 303.386 4 ↓

Analogs

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Popular Name: butyl butyl

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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) 3.49 1.54 -8.46 2 8 0 97 402.495 9 ↓
Lo Low (pH 4.5-6) 3.49 4.18 -40.61 3 8 1 98 403.503 9 ↓

Analogs

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Popular Name: butyl butyl

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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) 3.49 1.52 -10.57 2 8 0 97 402.495 9 ↓
Lo Low (pH 4.5-6) 3.49 3.66 -33.78 3 8 1 98 403.503 9 ↓

Analogs

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Popular Name: N-(6-methoxy-1,5-naphthyridin-4-yl)-4-(2-phenoxyethylamino)piperidine-1-carboxamide N-(6-methoxy-1,5-naphthyridin-4-…

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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) 3.28 6.05 -53.46 3 8 1 93 422.509 7 ↓
Hi High (pH 8-9.5) 3.28 4.81 -11.65 2 8 0 89 421.501 7 ↓

Analogs

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Popular Name: 3-Hydroxy-1,5-naphthyridine-4-carbaldehyde 3-Hydroxy-1,5-naphthyridine-4-ca…

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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) 0.99 1.46 -9.65 1 4 0 63 174.159 1 ↓
Hi High (pH 8-9.5) 0.99 2.46 -46.68 0 4 -1 66 173.151 1 ↓

Analogs

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Popular Name: 3-Iodo-1,5-naphthyridine 3-Iodo-1,5-naphthyridine

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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) 2.58 4.08 -5.81 0 2 0 26 256.046 0 ↓

Analogs

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Popular Name: 1-(1,5-naphthyridin-3-yl)ethanone 1-(1,5-naphthyridin-3-yl)ethanone

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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) 1.23 3.48 -11.51 0 3 0 43 172.187 1 ↓

Analogs

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Popular Name: 1,5-Naphthyridine-3-carbaldehyde 1,5-Naphthyridine-3-carbaldehyde

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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) 1.12 2.72 -10.16 0 3 0 43 158.16 1 ↓

Analogs

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Popular Name: 4-iodo-1,5-naphthyridin-3-ol 4-iodo-1,5-naphthyridin-3-ol

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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) 2.28 1.43 -8.04 1 3 0 46 272.045 0 ↓
Hi High (pH 8-9.5) 2.28 2.19 -38.72 0 3 -1 49 271.037 0 ↓

Analogs

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Popular Name: 3-allyl-1,5-naphthyridine 3-allyl-1,5-naphthyridine

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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) 2.15 4.97 -7.17 0 2 0 26 170.215 2 ↓

Analogs

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Popular Name: 3-methoxy-1,5-naphthyridine 3-methoxy-1,5-naphthyridine

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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) 1.55 2.28 -8.24 0 3 0 35 160.176 1 ↓

Analogs

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Popular Name: 4-iodo-3-methoxy-1,5-naphthyridine 4-iodo-3-methoxy-1,5-naphthyridine

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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) 2.56 3.53 -8.72 0 3 0 35 286.072 1 ↓

Analogs

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Popular Name: 4-iodo-1,5-naphthyridin-3-amine 4-iodo-1,5-naphthyridin-3-amine

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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) 1.99 2.17 -7.93 2 3 0 52 271.061 0 ↓

Analogs

44712937
44712937

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Popular Name: Methyl 1,5-naphthyridine-3-carboxylate Methyl 1,5-naphthyridine-3-carbo…

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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) 1.16 3.63 -9.01 0 4 0 52 188.186 2 ↓

Analogs

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Popular Name: (E)-Methyl 3-(1,5-naphthyridin-3-yl)acrylate (E)-Methyl 3-(1,5-naphthyridin-3…

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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) 1.74 4.9 -9.97 0 4 0 52 214.224 3 ↓

Analogs

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Popular Name: 3-(dimethoxymethyl)-1,5-naphthyridine 3-(dimethoxymethyl)-1,5-naphthyr…

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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) 1.24 2.66 -8.86 0 4 0 44 204.229 3 ↓

Analogs

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Popular Name: (1,5-naphthyridin-3-yl)methanol (1,5-naphthyridin-3-yl)methanol

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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) 0.66 0.3 -9.71 1 3 0 46 160.176 1 ↓

Analogs

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Popular Name: (Rac)-trans-1-tert-Butyl 3-methyl 4-(1,5-naphthyridin-3-yl)pyrrolidine-1,3-dicarboxylate (Rac)-trans-1-tert-Butyl 3-methy…

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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) 2.46 7.1 -12.92 0 7 0 82 357.41 5 ↓

Analogs

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Popular Name: 1,5-Naphthyridine-3-carbonitrile 1,5-Naphthyridine-3-carbonitrile

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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) 1.08 3.4 -7.48 0 3 0 50 155.16 0 ↓

Analogs

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Popular Name: 2-ethyl-4-[4-[2-(1H-tetrazol-5-yl)phenyl]phenoxy]-1,5-naphthyridine 2-ethyl-4-[4-[2-(1H-tetrazol-5-y…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AGTR1-1-E Type-1 Angiotensin II Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 24 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AGTR1_CAVPO Q9WV26 Type-1 Angiotensin II Receptor, Guinea Pig 24 0.36 Binding ≤ 1μM
AGTR1_CAVPO Q9WV26 Type-1 Angiotensin II Receptor, Guinea Pig 24 0.36 Binding ≤ 10μM

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) 5.22 9.55 -50.25 0 7 -1 88 393.43 5 ↓

Parameters Provided:

ring.id = 170419
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 = 170419 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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