(3-Chloro-phenyl)-(5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-amine

ID: ALA307209

Chembl Id: CHEMBL307209

Cas Number: 173458-67-8

PubChem CID: 10692159

Max Phase: Preclinical

Molecular Formula: C24H17ClN4

Molecular Weight: 396.88

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1cccc(Nc2ncnc3[nH]c(-c4ccccc4)c(-c4ccccc4)c23)c1

Standard InChI:  InChI=1S/C24H17ClN4/c25-18-12-7-13-19(14-18)28-23-21-20(16-8-3-1-4-9-16)22(17-10-5-2-6-11-17)29-24(21)27-15-26-23/h1-15H,(H2,26,27,28,29)

Standard InChI Key:  UYXXIXVMSUKWBN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA307209

   N-(3-Chlorophenyl)-5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-4-amine

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: 396.88

Molecular Weight (Monoisotopic): 396.1142

AlogP: 6.69

#Rotatable Bonds: 4

Polar Surface Area: 53.60

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.23

CX Basic pKa: 5.20

CX LogP: 6.37

CX LogD: 6.37

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.36

Np Likeness Score: -0.85

References

1. Traxler PM, Furet P, Mett H, Buchdunger E, Meyer T, Lydon N..  (1996)  4-(Phenylamino)pyrrolopyrimidines: potent and selective, ATP site directed inhibitors of the EGF-receptor protein tyrosine kinase.,  39  (12): [PMID:8691423] [10.1021/jm960118j]

Source

Source(1):

• Scientific Literature