ID: ALA3806163

Max Phase: Preclinical

Molecular Formula: C24H26FN3O4

Molecular Weight: 439.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C(=O)C2CCN(C(=O)CCCc3cn4cc(F)cc4c(=O)[nH]3)CC2)cc1

Standard InChI:  InChI=1S/C24H26FN3O4/c1-32-20-7-5-16(6-8-20)23(30)17-9-11-27(12-10-17)22(29)4-2-3-19-15-28-14-18(25)13-21(28)24(31)26-19/h5-8,13-15,17H,2-4,9-12H2,1H3,(H,26,31)

Standard InChI Key:  GMBPALAESNNJFY-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: 439.49

Molecular Weight (Monoisotopic): 439.1907

AlogP: 3.22

#Rotatable Bonds: 7

Polar Surface Area: 83.88

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.93

CX Basic pKa:

CX LogP: 2.20

CX LogD: 2.20

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.57

Np Likeness Score: -0.92

References

1. Abdel-Magid AF..  (2016)  Potential Use of Inhibitors of Tankyrases and PARP-1 as Treatment for Cancer and Other Diseases.,  7  (3): [PMID:26985304] [10.1021/acsmedchemlett.6b00017]

Source

Source(1):

• Scientific Literature