ID: ALA4743204

Max Phase: Preclinical

Molecular Formula: C24H24N4O7

Molecular Weight: 480.48

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1=C(C(=O)Nc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)C(c2ccccc2)NC(=O)N1

Standard InChI:  InChI=1S/C24H24N4O7/c1-13-19(20(28-24(35)25-13)14-5-3-2-4-6-14)22(32)26-16-9-7-15(8-10-16)21(31)27-17(23(33)34)11-12-18(29)30/h2-10,17,20H,11-12H2,1H3,(H,26,32)(H,27,31)(H,29,30)(H,33,34)(H2,25,28,35)

Standard InChI Key:  RLZMSHCMNFJYHQ-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: 480.48

Molecular Weight (Monoisotopic): 480.1645

AlogP: 2.00

#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: 0.71

CX LogD: -5.94

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.32

Np Likeness Score: -0.72

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