ID: ALA4783402

Max Phase: Preclinical

Molecular Formula: C27H28N4O7

Molecular Weight: 520.54

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOC(=O)c1nc2ccccc2nc1Nc1ccc(C(=O)N2CCC(C(=O)OC)CC2C(=O)OC)cc1

Standard InChI:  InChI=1S/C27H28N4O7/c1-4-38-27(35)22-23(30-20-8-6-5-7-19(20)29-22)28-18-11-9-16(10-12-18)24(32)31-14-13-17(25(33)36-2)15-21(31)26(34)37-3/h5-12,17,21H,4,13-15H2,1-3H3,(H,28,30)

Standard InChI Key:  JPLHXMFCJGTDTK-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: 520.54

Molecular Weight (Monoisotopic): 520.1958

AlogP: 3.12

#Rotatable Bonds: 7

Polar Surface Area: 137.02

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.71

CX Basic pKa:

CX LogP: 4.53

CX LogD: 4.53

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.37

Np Likeness Score: -0.95

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