ID: ALA4754677

Max Phase: Preclinical

Molecular Formula: C25H26N4O8

Molecular Weight: 510.50

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)cc1

Standard InChI:  InChI=1S/C25H26N4O8/c1-13-20(21(29-25(36)26-13)14-5-9-17(37-2)10-6-14)23(33)27-16-7-3-15(4-8-16)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:  MLKQCHVDLYOGIM-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: 510.50

Molecular Weight (Monoisotopic): 510.1751

AlogP: 2.01

#Rotatable Bonds: 10

Polar Surface Area: 183.16

Molecular Species: ACID

HBA: 6

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.19

CX Basic pKa:

CX LogP: 0.55

CX LogD: -6.10

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.28

Np Likeness Score: -0.68

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