4-(2-butyl-4-chloro-1H-imidazol-5-yl)-N-(4-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxamide

ID: ALA4436643

Chembl Id: CHEMBL4436643

PubChem CID: 145999854

Max Phase: Preclinical

Molecular Formula: C19H21ClFN5O2

Molecular Weight: 405.86

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCc1nc(Cl)c(C2NC(=O)NC(C)=C2C(=O)Nc2ccc(F)cc2)[nH]1

Standard InChI:  InChI=1S/C19H21ClFN5O2/c1-3-4-5-13-24-16(17(20)25-13)15-14(10(2)22-19(28)26-15)18(27)23-12-8-6-11(21)7-9-12/h6-9,15H,3-5H2,1-2H3,(H,23,27)(H,24,25)(H2,22,26,28)

Standard InChI Key:  AKDPOXIXICZXPL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4436643

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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: 405.86

Molecular Weight (Monoisotopic): 405.1368

AlogP: 3.81

#Rotatable Bonds: 6

Polar Surface Area: 98.91

Molecular Species: NEUTRAL

HBA: 3

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.68

CX Basic pKa: 4.36

CX LogP: 2.42

CX LogD: 2.42

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.59

Np Likeness Score: -1.56

References

1. Desai NC, Trivedi AR, Khedkar VM..  (2016)  Preparation, biological evaluation and molecular docking study of imidazolyl dihydropyrimidines as potential Mycobacterium tuberculosis dihydrofolate reductase inhibitors.,  26  (16): [PMID:27397497] [10.1016/j.bmcl.2016.06.082]

2. He J, Qiao W, An Q, Yang T, Luo Y..  (2020)  Dihydrofolate reductase inhibitors for use as antimicrobial agents.,  195  [PMID:32298876] [10.1016/j.ejmech.2020.112268]

Source

Source(1):

• Scientific Literature