2-(6-(3-(2-(1H-Indol-3-yl)ethyl)thioureido)-3-((4-methylpiperazin-1-yl)methyl)-1H-indol-1-yl)-N-isopropylacetamide

ID: ALA4172762

Chembl Id: CHEMBL4172762

PubChem CID: 137551963

Max Phase: Preclinical

Molecular Formula: C30H39N7OS

Molecular Weight: 545.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)NC(=O)Cn1cc(CN2CCN(C)CC2)c2ccc(NC(=S)NCCc3c[nH]c4ccccc34)cc21

Standard InChI:  InChI=1S/C30H39N7OS/c1-21(2)33-29(38)20-37-19-23(18-36-14-12-35(3)13-15-36)26-9-8-24(16-28(26)37)34-30(39)31-11-10-22-17-32-27-7-5-4-6-25(22)27/h4-9,16-17,19,21,32H,10-15,18,20H2,1-3H3,(H,33,38)(H2,31,34,39)

Standard InChI Key:  DCSGGGDRUYCRAM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4172762

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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

Calculated Properties

Molecular Weight: 545.76

Molecular Weight (Monoisotopic): 545.2937

AlogP: 3.92

#Rotatable Bonds: 9

Polar Surface Area: 80.36

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.48

CX Basic pKa: 8.09

CX LogP: 3.88

CX LogD: 3.12

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.24

Np Likeness Score: -1.71

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