ID: ALA3629577

Max Phase: Preclinical

Molecular Formula: C32H32ClFN4O5

Molecular Weight: 607.08

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)Oc1ccc(C(=O)CF)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O

Standard InChI:  InChI=1S/C32H32ClFN4O5/c1-21(2)43-29-12-7-22(28(39)18-34)17-27(29)38-30(35-26-6-4-3-5-25(26)32(38)41)19-36-13-15-37(16-14-36)31(40)20-42-24-10-8-23(33)9-11-24/h3-12,17,21H,13-16,18-20H2,1-2H3

Standard InChI Key:  VQCANMVYTKWJNM-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: 607.08

Molecular Weight (Monoisotopic): 606.2045

AlogP: 4.70

#Rotatable Bonds: 10

Polar Surface Area: 93.97

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.65

CX LogP: 3.99

CX LogD: 3.99

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.24

Np Likeness Score: -1.45

References

1. Larraufie MH, Yang WS, Jiang E, Thomas AG, Slusher BS, Stockwell BR..  (2015)  Incorporation of metabolically stable ketones into a small molecule probe to increase potency and water solubility.,  25  (21): [PMID:26231156] [10.1016/j.bmcl.2015.07.018]

Source

Source(1):

• Scientific Literature