2-(Prop-2-yn-1-ylthio)-4-(thiazol-2-ylthio)-6-(p-tolyl)pyrimidine-5-carbonitrile

ID: ALA4592844

Chembl Id: CHEMBL4592844

PubChem CID: 155568872

Max Phase: Preclinical

Molecular Formula: C18H12N4S3

Molecular Weight: 380.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#CCSc1nc(Sc2nccs2)c(C#N)c(-c2ccc(C)cc2)n1

Standard InChI:  InChI=1S/C18H12N4S3/c1-3-9-23-17-21-15(13-6-4-12(2)5-7-13)14(11-19)16(22-17)25-18-20-8-10-24-18/h1,4-8,10H,9H2,2H3

Standard InChI Key:  MWSXYCQFZOWAIP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4592844

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 380.52

Molecular Weight (Monoisotopic): 380.0224

AlogP: 4.66

#Rotatable Bonds: 5

Polar Surface Area: 62.46

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.19

CX LogP: 6.01

CX LogD: 6.01

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.28

Np Likeness Score: -2.06

References

1. Zhou W, Ma L, Ding L, Guo Q, He Z, Yang J, Qiao H, Li L, Yang J, Yu S, Zhao L, Wang S, Liu HM, Suo Z, Zhao W..  (2019)  Potent 5-Cyano-6-phenyl-pyrimidin-Based Derivatives Targeting DCN1-UBE2M Interaction.,  62  (11): [PMID:31157974] [10.1021/acs.jmedchem.9b00003]

2. He ZX, An Q, Wei B, Zhou WJ, Wei BF, Gong YP, Zhang X, Gao G, Dong GJ, Huo JL, Zhang XH, Yang FF, Liu HM, Ma LY, Zhao W..  (2022)  Discovery of Potent and Selective 2-(Benzylthio)pyrimidine-based DCN1-UBC12 Inhibitors for Anticardiac Fibrotic Effects.,  65  (1.0): [PMID:34939411] [10.1021/acs.jmedchem.1c01207]

Source

Source(1):

• Scientific Literature