US8975267, 16

ID: ALA3703188

Chembl Id: CHEMBL3703188

PubChem CID: 60141693

Max Phase: Preclinical

Molecular Formula: C35H43N7O2

Molecular Weight: 593.78

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1cccc(CC)c1NC(=O)c1cn(C)c2c1CCCc1cnc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc1-2

Standard InChI:  InChI=1S/C35H43N7O2/c1-6-23-10-8-11-24(7-2)31(23)38-34(43)28-22-41(4)33-27(28)13-9-12-25-21-36-35(39-32(25)33)37-29-15-14-26(20-30(29)44-5)42-18-16-40(3)17-19-42/h8,10-11,14-15,20-22H,6-7,9,12-13,16-19H2,1-5H3,(H,38,43)(H,36,37,39)

Standard InChI Key:  CNSGSATYYDDERW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3703188

   N-(2,6-diethylphenyl)-13-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-methyl-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-5-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

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: 593.78

Molecular Weight (Monoisotopic): 593.3478

AlogP: 5.85

#Rotatable Bonds: 8

Polar Surface Area: 87.55

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 7.85

CX LogP: 7.24

CX LogD: 6.66

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.26

Np Likeness Score: -1.23

References

1.  (2015)  Tricyclic pyrrolo derivatives, process for their preparation and their use as kinase inhibitors, 

Source

Source(1):

• BindingDB Database