ID: ALA4759800

Max Phase: Preclinical

Molecular Formula: C27H34N6O6

Molecular Weight: 538.61

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C27H34N6O6/c1-15(2)22(26(35)36)32-25(34)17-5-7-19(8-6-17)30-9-10-39-23-20(37-3)12-16(13-21(23)38-4)11-18-14-31-27(29)33-24(18)28/h5-8,12-15,22,30H,9-11H2,1-4H3,(H,32,34)(H,35,36)(H4,28,29,31,33)

Standard InChI Key:  RTTYEJCBYSIJNU-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: 538.61

Molecular Weight (Monoisotopic): 538.2540

AlogP: 2.58

#Rotatable Bonds: 13

Polar Surface Area: 183.94

Molecular Species: ACID

HBA: 10

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.76

CX Basic pKa: 8.15

CX LogP: 0.82

CX LogD: 0.44

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.20

Np Likeness Score: -0.47

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