ID: ALA4757974

Max Phase: Preclinical

Molecular Formula: C33H35N7O6

Molecular Weight: 625.69

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCNc1ccc(C(=O)NC(Cc2cc3ccccc3[nH]2)C(=O)O)cc1

Standard InChI:  InChI=1S/C33H35N7O6/c1-44-27-14-19(13-22-18-37-33(35)40-30(22)34)15-28(45-2)29(27)46-12-11-36-23-9-7-20(8-10-23)31(41)39-26(32(42)43)17-24-16-21-5-3-4-6-25(21)38-24/h3-10,14-16,18,26,36,38H,11-13,17H2,1-2H3,(H,39,41)(H,42,43)(H4,34,35,37,40)

Standard InChI Key:  UPCNVSHFDYCDFM-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: 625.69

Molecular Weight (Monoisotopic): 625.2649

AlogP: 3.65

#Rotatable Bonds: 14

Polar Surface Area: 199.73

Molecular Species: ACID

HBA: 10

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.87

CX Basic pKa: 8.15

CX LogP: 1.39

CX LogD: 1.01

Aromatic Rings: 5

Heavy Atoms: 46

QED Weighted: 0.10

Np Likeness Score: -0.45

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