ID: ALA4783671

Max Phase: Preclinical

Molecular Formula: C31H34N6O6

Molecular Weight: 586.65

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCNc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1

Standard InChI:  InChI=1S/C31H34N6O6/c1-41-25-16-20(14-22-18-35-31(33)37-28(22)32)17-26(42-2)27(25)43-13-12-34-23-10-8-21(9-11-23)29(38)36-24(30(39)40)15-19-6-4-3-5-7-19/h3-11,16-18,24,34H,12-15H2,1-2H3,(H,36,38)(H,39,40)(H4,32,33,35,37)

Standard InChI Key:  UAAMNIQSVOHUSZ-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: 586.65

Molecular Weight (Monoisotopic): 586.2540

AlogP: 3.17

#Rotatable Bonds: 14

Polar Surface Area: 183.94

Molecular Species: ACID

HBA: 10

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.77

CX Basic pKa: 8.15

CX LogP: 1.60

CX LogD: 1.21

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.14

Np Likeness Score: -0.39

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