ID: ALA4776197

Max Phase: Preclinical

Molecular Formula: C28H24F3N5O3

Molecular Weight: 535.53

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1cc(C(F)(F)F)cc2nc(-c3ccccc3)c(Nc3ccc(C(=O)N4CCC(C(=O)O)CC4)cc3)nc12

Standard InChI:  InChI=1S/C28H24F3N5O3/c29-28(30,31)19-14-21(32)24-22(15-19)34-23(16-4-2-1-3-5-16)25(35-24)33-20-8-6-17(7-9-20)26(37)36-12-10-18(11-13-36)27(38)39/h1-9,14-15,18H,10-13,32H2,(H,33,35)(H,38,39)

Standard InChI Key:  WOYFMXSNNXPPRD-UHFFFAOYSA-N

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

Properties

Molecular Weight: 535.53

Molecular Weight (Monoisotopic): 535.1831

AlogP: 5.58

#Rotatable Bonds: 5

Polar Surface Area: 121.44

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.11

CX Basic pKa: 1.72

CX LogP: 4.79

CX LogD: 1.69

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.29

Np Likeness Score: -1.16

References

1. Bibi M,Qureshi NA,Sadiq A,Farooq U,Hassan A,Shaheen N,Asghar I,Umer D,Ullah A,Khan FA,Salman M,Bibi A,Rashid U.  (2021)  Exploring the ability of dihydropyrimidine-5-carboxamide and 5-benzyl-2,4-diaminopyrimidine-based analogues for the selective inhibition of L. major dihydrofolate reductase.,  210  [PMID:33187806] [10.1016/j.ejmech.2020.112986]

Source

Source(1):

• Scientific Literature