2-(2-chloropyridin-3-yl)-2-(2-(isopropylthio)-5-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)acetonitrile

ID: ALA5175287

Chembl Id: CHEMBL5175287

PubChem CID: 168276082

Max Phase: Preclinical

Molecular Formula: C15H15ClN4OS

Molecular Weight: 334.83

Names and Identifiers

Canonical SMILES:  Cc1c(C(C#N)c2cccnc2Cl)nc(SC(C)C)[nH]c1=O

Standard InChI:  InChI=1S/C15H15ClN4OS/c1-8(2)22-15-19-12(9(3)14(21)20-15)11(7-17)10-5-4-6-18-13(10)16/h4-6,8,11H,1-3H3,(H,19,20,21)

Standard InChI Key:  FHFOYKQPCGEDNI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5175287

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 334.83

Molecular Weight (Monoisotopic): 334.0655

AlogP: 3.28

#Rotatable Bonds: 4

Polar Surface Area: 82.43

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.77

CX Basic pKa: 0.13

CX LogP: 2.73

CX LogD: 2.59

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.53

Np Likeness Score: -1.51

References

1. Ling X, Hao QQ, Pannecouque C, Clercq E, Chen FE..  (2022)  Expansion of the S-CN-DABO scaffold to exploit the impact on inhibitory activities against the non-nucleoside HIV-1 reverse transcriptase.,  238  [PMID:35679690] [10.1016/j.ejmech.2022.114512]

Source

Source(1):

• Scientific Literature