ID: ALA4748139

Max Phase: Preclinical

Molecular Formula: C27H32N6O8

Molecular Weight: 568.59

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1

Standard InChI:  InChI=1S/C27H32N6O8/c1-39-20-12-15(11-17-14-31-27(29)33-24(17)28)13-21(40-2)23(20)41-10-9-30-18-5-3-16(4-6-18)25(36)32-19(26(37)38)7-8-22(34)35/h3-6,12-14,19,30H,7-11H2,1-2H3,(H,32,36)(H,34,35)(H,37,38)(H4,28,29,31,33)

Standard InChI Key:  CTNBRSFEBYDJGE-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: 568.59

Molecular Weight (Monoisotopic): 568.2282

AlogP: 1.79

#Rotatable Bonds: 15

Polar Surface Area: 221.24

Molecular Species: ACID

HBA: 11

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 2.62

CX Basic pKa: 8.15

CX LogP: -1.51

CX LogD: -3.90

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.14

Np Likeness Score: -0.25

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