2-((4-Chlorobenzyl)thio)-4-((1-methyl-1H-tetrazol-5-yl)thio)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile

ID: ALA5085822

Chembl Id: CHEMBL5085822

PubChem CID: 163196277

Max Phase: Preclinical

Molecular Formula: C23H20ClN7O3S2

Molecular Weight: 542.05

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(-c2nc(SCc3ccc(Cl)cc3)nc(Sc3nnnn3C)c2C#N)cc(OC)c1OC

Standard InChI:  InChI=1S/C23H20ClN7O3S2/c1-31-23(28-29-30-31)36-21-16(11-25)19(14-9-17(32-2)20(34-4)18(10-14)33-3)26-22(27-21)35-12-13-5-7-15(24)8-6-13/h5-10H,12H2,1-4H3

Standard InChI Key:  ZKZPHQPTGZBOHB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5085822

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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: 542.05

Molecular Weight (Monoisotopic): 541.0758

AlogP: 4.66

#Rotatable Bonds: 9

Polar Surface Area: 120.86

Molecular Species: NEUTRAL

HBA: 12

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.84

CX LogD: 5.84

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.17

Np Likeness Score: -1.86

References

1. 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