ID: ALA4171221

Max Phase: Preclinical

Molecular Formula: C32H41N7O2S

Molecular Weight: 587.79

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1CN(C(=O)Cn2cc(CN3CCN(C)CC3)c3ccc(NC(=S)NCCc4c[nH]c5ccccc45)cc32)CCO1

Standard InChI:  InChI=1S/C32H41N7O2S/c1-23-19-38(15-16-41-23)31(40)22-39-21-25(20-37-13-11-36(2)12-14-37)28-8-7-26(17-30(28)39)35-32(42)33-10-9-24-18-34-29-6-4-3-5-27(24)29/h3-8,17-18,21,23,34H,9-16,19-20,22H2,1-2H3,(H2,33,35,42)

Standard InChI Key:  AYQAPJBTCZCQCL-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: 587.79

Molecular Weight (Monoisotopic): 587.3042

AlogP: 3.65

#Rotatable Bonds: 8

Polar Surface Area: 80.80

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.48

CX Basic pKa: 8.09

CX LogP: 3.53

CX LogD: 2.76

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.27

Np Likeness Score: -1.79

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