ID: ALA311129

Max Phase: Preclinical

Molecular Formula: C19H15ClN4

Molecular Weight: 334.81

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(-c2ccccc2)[nH]c2ncnc(Nc3cccc(Cl)c3)c12

Standard InChI:  InChI=1S/C19H15ClN4/c1-12-16-18(23-15-9-5-8-14(20)10-15)21-11-22-19(16)24-17(12)13-6-3-2-4-7-13/h2-11H,1H3,(H2,21,22,23,24)

Standard InChI Key:  SUHVLNRNLVTOCF-UHFFFAOYSA-N

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

Properties

Molecular Weight: 334.81

Molecular Weight (Monoisotopic): 334.0985

AlogP: 5.33

#Rotatable Bonds: 3

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: 13.37

CX Basic pKa: 5.16

CX LogP: 5.24

CX LogD: 5.23

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.53

Np Likeness Score: -1.11

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