ID: ALA3629575

Max Phase: Preclinical

Molecular Formula: C31H31ClN4O5

Molecular Weight: 575.07

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C31H31ClN4O5/c1-21(2)41-28-12-7-22(19-37)17-27(28)36-29(33-26-6-4-3-5-25(26)31(36)39)18-34-13-15-35(16-14-34)30(38)20-40-24-10-8-23(32)9-11-24/h3-12,17,19,21H,13-16,18,20H2,1-2H3

Standard InChI Key:  NMXCZPFSJOMPKM-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: 575.07

Molecular Weight (Monoisotopic): 574.1983

AlogP: 4.36

#Rotatable Bonds: 9

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: 3.67

CX LogP: 4.07

CX LogD: 4.07

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.27

Np Likeness Score: -1.29

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