ID: ALA4750040

Max Phase: Preclinical

Molecular Formula: C25H26N4O7

Molecular Weight: 494.50

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1=C(C(=O)Nc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)C(c2ccc(C)cc2)NC(=O)N1

Standard InChI:  InChI=1S/C25H26N4O7/c1-13-3-5-15(6-4-13)21-20(14(2)26-25(36)29-21)23(33)27-17-9-7-16(8-10-17)22(32)28-18(24(34)35)11-12-19(30)31/h3-10,18,21H,11-12H2,1-2H3,(H,27,33)(H,28,32)(H,30,31)(H,34,35)(H2,26,29,36)

Standard InChI Key:  BCDBSYJBKQOZRH-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: 494.50

Molecular Weight (Monoisotopic): 494.1801

AlogP: 2.31

#Rotatable Bonds: 9

Polar Surface Area: 173.93

Molecular Species: ACID

HBA: 5

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.19

CX Basic pKa:

CX LogP: 1.22

CX LogD: -5.43

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.31

Np Likeness Score: -0.76

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