UCSF

ZINC66138741

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 37 No

Popular Name: N2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-6-fluoro-N4-(2-furylmethyl)quinazoline-2,4-diamin N2-[4-[4-(2,3-dichlorophenyl)pip…

Find On: PubMed — Wikipedia — Google

Download: MOL2 SDF SMILES Flexibase

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) 5.36 16.78 -89.24 4 7 2 72 545.49 10 ↓
Hi High (pH 8-9.5) 5.36 14.2 -9.68 2 7 0 69 543.474 10 ↓
Mid Mid (pH 6-8) 5.36 14.57 -31.55 3 7 1 71 544.482 10 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 670 0.23 Functional ≤ 10μM
Z80166-4-O HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other Other 390 0.24 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 520 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80125 Z80125 DU-145 (Prostate Carcinoma) 670 0.23 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 520 0.24 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 390 0.24 Functional ≤ 10μM

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.