ID: ALA523991

Max Phase: Preclinical

Molecular Formula: C23H17ClFN5O2

Molecular Weight: 449.87

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)cc1)c1ccccc1Cl

Standard InChI:  InChI=1S/C23H17ClFN5O2/c24-19-4-2-1-3-18(19)22(32)28-15-7-5-14(6-8-15)27-21-20(25)13-26-23(30-21)29-16-9-11-17(31)12-10-16/h1-13,31H,(H,28,32)(H2,26,27,29,30)

Standard InChI Key:  ZYURNHOEBWWJHI-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: 449.87

Molecular Weight (Monoisotopic): 449.1055

AlogP: 5.71

#Rotatable Bonds: 6

Polar Surface Area: 99.17

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.23

CX Basic pKa: 2.20

CX LogP: 5.74

CX LogD: 5.74

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.28

Np Likeness Score: -1.38

References

1. Aliagas-Martin I, Burdick D, Corson L, Dotson J, Drummond J, Fields C, Huang OW, Hunsaker T, Kleinheinz T, Krueger E, Liang J, Moffat J, Phillips G, Pulk R, Rawson TE, Ultsch M, Walker L, Wiesmann C, Zhang B, Zhu BY, Cochran AG..  (2009)  A class of 2,4-bisanilinopyrimidine Aurora A inhibitors with unusually high selectivity against Aurora B.,  52  (10): [PMID:19402633] [10.1021/jm9000314]

Source

Source(1):

• Scientific Literature