ID: ALA4169363

Max Phase: Preclinical

Molecular Formula: C29H35N7O3S

Molecular Weight: 561.71

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C29H35N7O3S/c1-34-10-12-35(13-11-34)17-21-18-36(19-27(37)32-16-28(38)39)26-14-22(6-7-24(21)26)33-29(40)30-9-8-20-15-31-25-5-3-2-4-23(20)25/h2-7,14-15,18,31H,8-13,16-17,19H2,1H3,(H,32,37)(H,38,39)(H2,30,33,40)

Standard InChI Key:  KMLZFEATWIVHLH-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: 561.71

Molecular Weight (Monoisotopic): 561.2522

AlogP: 2.60

#Rotatable Bonds: 10

Polar Surface Area: 117.66

Molecular Species: ACID

HBA: 6

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.37

CX Basic pKa: 8.09

CX LogP: -0.14

CX LogD: -0.21

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.19

Np Likeness Score: -1.49

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