ID: ALA4763597

Max Phase: Preclinical

Molecular Formula: C22H19F3N4O3

Molecular Weight: 444.41

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(O)C1CCN(C(=O)c2ccc(Nc3cnc4cc(C(F)(F)F)ccc4n3)cc2)CC1

Standard InChI:  InChI=1S/C22H19F3N4O3/c23-22(24,25)15-3-6-17-18(11-15)26-12-19(28-17)27-16-4-1-13(2-5-16)20(30)29-9-7-14(8-10-29)21(31)32/h1-6,11-12,14H,7-10H2,(H,27,28)(H,31,32)

Standard InChI Key:  KBKRVRFLAIDJIK-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: 444.41

Molecular Weight (Monoisotopic): 444.1409

AlogP: 4.33

#Rotatable Bonds: 4

Polar Surface Area: 95.42

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.11

CX Basic pKa: 1.70

CX LogP: 3.58

CX LogD: 0.49

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.62

Np Likeness Score: -1.56

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