ID: ALA4165932

Max Phase: Preclinical

Molecular Formula: C32H41N7OS

Molecular Weight: 571.79

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CCN(Cc2cn(CC(=O)N3CCCCC3)c3cc(NC(=S)NCCc4c[nH]c5ccccc45)ccc23)CC1

Standard InChI:  InChI=1S/C32H41N7OS/c1-36-15-17-37(18-16-36)21-25-22-39(23-31(40)38-13-5-2-6-14-38)30-19-26(9-10-28(25)30)35-32(41)33-12-11-24-20-34-29-8-4-3-7-27(24)29/h3-4,7-10,19-20,22,34H,2,5-6,11-18,21,23H2,1H3,(H2,33,35,41)

Standard InChI Key:  MKDURIHAVNZYLM-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: 571.79

Molecular Weight (Monoisotopic): 571.3093

AlogP: 4.41

#Rotatable Bonds: 8

Polar Surface Area: 71.57

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.48

CX Basic pKa: 8.09

CX LogP: 4.18

CX LogD: 3.42

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.27

Np Likeness Score: -1.64

References

1. Cheng H, Linhares BM, Yu W, Cardenas MG, Ai Y, Jiang W, Winkler A, Cohen S, Melnick A, MacKerell A, Cierpicki T, Xue F..  (2018)  Identification of Thiourea-Based Inhibitors of the B-Cell Lymphoma 6 BTB Domain via NMR-Based Fragment Screening and Computer-Aided Drug Design.,  61  (17): [PMID:29969259] [10.1021/acs.jmedchem.8b00040]

Source

Source(1):

• Scientific Literature