N-(4-(1-(4-(4-acetylpiperazin-1-yl)cyclohexyl)-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)-1-methyl-1H-indole-2-carboxamide

ID: ALA197603

Chembl Id: CHEMBL197603

Max Phase: Preclinical

Molecular Formula: C34H39N9O3

Molecular Weight: 621.75

Molecule Type: Small molecule

Names and Identifiers

Synonyms: A-770041

Canonical SMILES:  COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C(C)=O)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C

Standard InChI:  InChI=1S/C34H39N9O3/c1-21(44)41-14-16-42(17-15-41)24-9-11-25(12-10-24)43-33-30(32(35)36-20-37-33)31(39-43)23-8-13-26(29(19-23)46-3)38-34(45)28-18-22-6-4-5-7-27(22)40(28)2/h4-8,13,18-20,24-25H,9-12,14-17H2,1-3H3,(H,38,45)(H2,35,36,37)/t24-,25-

Standard InChI Key:  ZMNWFTYYYCSSTF-SOAUALDESA-N

Alternative Forms

1. Parent:

   

   ALA197603

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: Yes

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 621.75

Molecular Weight (Monoisotopic): 621.3176

AlogP: 4.48

#Rotatable Bonds: 6

Polar Surface Area: 136.43

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.09

CX LogP: 3.03

CX LogD: 2.27

Aromatic Rings: 5

Heavy Atoms: 46

QED Weighted: 0.28

Np Likeness Score: -1.29

References

1. Burchat A, Borhani DW, Calderwood DJ, Hirst GC, Li B, Stachlewitz RF..  (2006)  Discovery of A-770041, a src-family selective orally active lck inhibitor that prevents organ allograft rejection.,  16  (1): [PMID:16216497] [10.1016/j.bmcl.2005.09.039]

2. Genomics of Drug Sensitity in Cancer screening data, Wellcome Trust Sanger Institute,  [10.6019/CHEMBL1201861]

3. EUbOPEN.  (2023)  EUbOPEN Chemogenomics Library - IncuCyte,  [10.6019/CHEMBL5303304]

4. EUbOPEN.  (2023)  Tm Shift (DSF) assay results for EUbOPEN Chemogenomics Library,  [10.6019/CHEMBL5308504]

Source

Source(3):

• Scientific Literature
• Sanger Institute Genomics of Drug Sensitivity in Cancer
• EUbOPEN Chemogenomic Library