ID: ALA3629576

Max Phase: Preclinical

Molecular Formula: C32H33ClN4O5

Molecular Weight: 589.09

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)c1ccc(OC(C)C)c(-n2c(CN3CCN(C(=O)COc4ccc(Cl)cc4)CC3)nc3ccccc3c2=O)c1

Standard InChI:  InChI=1S/C32H33ClN4O5/c1-21(2)42-29-13-8-23(22(3)38)18-28(29)37-30(34-27-7-5-4-6-26(27)32(37)40)19-35-14-16-36(17-15-35)31(39)20-41-25-11-9-24(33)10-12-25/h4-13,18,21H,14-17,19-20H2,1-3H3

Standard InChI Key:  ATCMKDQGMKHRFI-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: 589.09

Molecular Weight (Monoisotopic): 588.2139

AlogP: 4.75

#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: 3.66

CX LogP: 3.91

CX LogD: 3.91

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.26

Np Likeness Score: -1.43

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