4-((4-Methylthiazol-2-yl)thio)-2-(prop-2-yn-1-ylthio)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile

ID: ALA4471094

Chembl Id: CHEMBL4471094

PubChem CID: 155534850

Max Phase: Preclinical

Molecular Formula: C21H18N4O3S3

Molecular Weight: 470.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#CCSc1nc(Sc2nc(C)cs2)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1

Standard InChI:  InChI=1S/C21H18N4O3S3/c1-6-7-29-20-24-17(13-8-15(26-3)18(28-5)16(9-13)27-4)14(10-22)19(25-20)31-21-23-12(2)11-30-21/h1,8-9,11H,7H2,2-5H3

Standard InChI Key:  VNEWXPWHIORCIM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4471094

   ---

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: 470.60

Molecular Weight (Monoisotopic): 470.0541

AlogP: 4.68

#Rotatable Bonds: 8

Polar Surface Area: 90.15

Molecular Species: NEUTRAL

HBA: 10

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.05

CX LogP: 5.15

CX LogD: 5.15

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.20

Np Likeness Score: -1.54

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]

Source

Source(1):

• Scientific Literature