2-(6-(3-(2-(1H-Indol-3-yl)ethyl)thioureido)-1H-indol-1-yl)acetyl)-glycine

ID: ALA4176136

Chembl Id: CHEMBL4176136

PubChem CID: 145971457

Max Phase: Preclinical

Molecular Formula: C23H23N5O3S

Molecular Weight: 449.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CNC(=O)Cn1ccc2ccc(NC(=S)NCCc3c[nH]c4ccccc34)cc21

Standard InChI:  InChI=1S/C23H23N5O3S/c29-21(26-13-22(30)31)14-28-10-8-15-5-6-17(11-20(15)28)27-23(32)24-9-7-16-12-25-19-4-2-1-3-18(16)19/h1-6,8,10-12,25H,7,9,13-14H2,(H,26,29)(H,30,31)(H2,24,27,32)

Standard InChI Key:  GOWQIHZCRGJRIM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4176136

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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: 449.54

Molecular Weight (Monoisotopic): 449.1522

AlogP: 2.85

#Rotatable Bonds: 8

Polar Surface Area: 111.18

Molecular Species: ACID

HBA: 4

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.80

CX Basic pKa: ┄

CX LogP: 2.80

CX LogD: -0.47

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.26

Np Likeness Score: -1.47

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