ID: ALA1243073

Max Phase: Preclinical

Molecular Formula: C30H25N5O3

Molecular Weight: 503.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3cccc(Oc4ccccc4)c3)cc2C)n1

Standard InChI:  InChI=1S/C30H25N5O3/c1-20-18-22(34-28(36)21-8-6-11-24(19-21)37-23-9-4-3-5-10-23)13-14-27(20)38-29-25(12-7-16-32-29)26-15-17-33-30(31-2)35-26/h3-19H,1-2H3,(H,34,36)(H,31,33,35)

Standard InChI Key:  GASPHORHXIOCBB-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: 503.56

Molecular Weight (Monoisotopic): 503.1957

AlogP: 6.73

#Rotatable Bonds: 8

Polar Surface Area: 98.26

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 3.15

CX LogP: 6.22

CX LogD: 6.22

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.24

Np Likeness Score: -1.32

References

1. Cee VJ, Schenkel LB, Hodous BL, Deak HL, Nguyen HN, Olivieri PR, Romero K, Bak A, Be X, Bellon S, Bush TL, Cheng AC, Chung G, Coats S, Eden PM, Hanestad K, Gallant PL, Gu Y, Huang X, Kendall RL, Lin MH, Morrison MJ, Patel VF, Radinsky R, Rose PE, Ross S, Sun JR, Tang J, Zhao H, Payton M, Geuns-Meyer SD..  (2010)  Discovery of a potent, selective, and orally bioavailable pyridinyl-pyrimidine phthalazine aurora kinase inhibitor.,  53  (17): [PMID:20684549] [10.1021/jm100394y]

Source

Source(1):

• Scientific Literature