ID: ALA228977

Max Phase: Preclinical

Molecular Formula: C31H37N7O2

Molecular Weight: 539.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(Nc2ncnc3cnc(N4CCN(C)CC4)cc23)ccc1Oc1ccc(C(=O)NCC(C)(C)C)cc1

Standard InChI:  InChI=1S/C31H37N7O2/c1-21-16-23(8-11-27(21)40-24-9-6-22(7-10-24)30(39)33-19-31(2,3)4)36-29-25-17-28(32-18-26(25)34-20-35-29)38-14-12-37(5)13-15-38/h6-11,16-18,20H,12-15,19H2,1-5H3,(H,33,39)(H,34,35,36)

Standard InChI Key:  ZNIHSZIOJYSEMQ-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: 539.68

Molecular Weight (Monoisotopic): 539.3009

AlogP: 5.40

#Rotatable Bonds: 7

Polar Surface Area: 95.51

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 7.54

CX LogP: 5.50

CX LogD: 5.12

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.32

Np Likeness Score: -1.48

References

1. Lippa B, Kauffman GS, Arcari J, Kwan T, Chen J, Hungerford W, Bhattacharya S, Zhao X, Williams C, Xiao J, Pustilnik L, Su C, Moyer JD, Ma L, Campbell M, Steyn S..  (2007)  The discovery of highly selective erbB2 (Her2) inhibitors for the treatment of cancer.,  17  (11): [PMID:17398092] [10.1016/j.bmcl.2007.03.046]

Source

Source(1):

• Scientific Literature