ID: ALA3629670

Max Phase: Preclinical

Molecular Formula: C36H41ClN6O5

Molecular Weight: 673.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)Oc1ccc(C(=O)CN2CCNCC2)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O

Standard InChI:  InChI=1S/C36H41ClN6O5/c1-25(2)48-33-12-7-26(32(44)22-40-15-13-38-14-16-40)21-31(33)43-34(39-30-6-4-3-5-29(30)36(43)46)23-41-17-19-42(20-18-41)35(45)24-47-28-10-8-27(37)9-11-28/h3-12,21,25,38H,13-20,22-24H2,1-2H3

Standard InChI Key:  SUHOCBLEGVWMJZ-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: 673.21

Molecular Weight (Monoisotopic): 672.2827

AlogP: 3.64

#Rotatable Bonds: 11

Polar Surface Area: 109.24

Molecular Species: BASE

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.11

CX LogP: 3.27

CX LogD: 1.56

Aromatic Rings: 4

Heavy Atoms: 48

QED Weighted: 0.24

Np Likeness Score: -1.49

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