UCSF

ZINC68250876

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 30th, 2011 35 Yes

Popular Name: 2-Amino-4-(4-chloro-2-(2-(4-fluoro-1H-pyrazol-1-yl)ethoxy)-6-methylphenyl)-N-(2,2-difluoropropyl)-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxamide 2-Amino-4-(4-chloro-2-(2-(4-fluo…

Find On: PubMed — Wikipedia — Google

CAS Number: 1207961-33-8

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) 3.74 9.18 -13.62 3 9 0 111 509.92 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 4700 0.21 ADME/T ≤ 10μM
Z100742-1-O MeWo (Melanoma Cells) (cluster #1 Of 1), Other Other 206 0.27 Functional ≤ 10μM
Z103203-1-O A375 (cluster #1 Of 3), Other Other 40 0.30 Functional ≤ 10μM
Z80015-1-O A2058 (Melanoma Cells) (cluster #1 Of 2), Other Other 20 0.31 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 3 0.34 Functional ≤ 10μM
Z80482-2-O SK-MEL-2 (Melanoma Cells) (cluster #2 Of 4), Other Other 5 0.33 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 30 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80015 Z80015 A2058 (Melanoma Cells) 20 0.31 Functional ≤ 10μM
Z103203 Z103203 A375 40 0.30 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 3 0.34 Functional ≤ 10μM
Z81170 Z81170 LNCaP (Prostate Carcinoma) 30 0.30 Functional ≤ 10μM
Z100742 Z100742 MeWo (Melanoma Cells) 206 0.27 Functional ≤ 10μM
Z80482 Z80482 SK-MEL-2 (Melanoma Cells) 5 0.33 Functional ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 4700 0.21 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Aflatoxin activation and detoxification
Xenobiotics

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

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