NA

ID: ALA4573129

Chembl Id: CHEMBL4573129

Cas Number: 487001-04-7

PubChem CID: 4119493

Max Phase: Preclinical

Molecular Formula: C25H22ClNO2

Molecular Weight: 403.91

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1cc2c3c(c1)C1C=CCC1C(c1ccccc1Cl)N3CC1CC=CC21

Standard InChI:  InChI=1S/C25H22ClNO2/c26-22-10-2-1-6-19(22)23-18-9-4-8-17(18)21-12-15(25(28)29)11-20-16-7-3-5-14(16)13-27(23)24(20)21/h1-4,6-8,10-12,14,16-18,23H,5,9,13H2,(H,28,29)

Standard InChI Key:  RKRFFBBVYHOUSA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4573129

   7-(2-Chlorophenyl)-3b,6,6a,7,9,9a,10,12a-octahydrocyclopenta[4,5]pyrido[3,2,1-ij]cyclopenta[c]quinoline-2-carboxylic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 403.91

Molecular Weight (Monoisotopic): 403.1339

AlogP: 5.93

#Rotatable Bonds: 2

Polar Surface Area: 40.54

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.63

CX Basic pKa: 0.00

CX LogP: 5.64

CX LogD: 2.94

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.63

Np Likeness Score: 0.09

References

1.  (2016)  Sos1 inhibitors for cancer treatment, 

Source

Source(1):

• Patent Bioactivity Data