ID: ALA4761589

Max Phase: Preclinical

Molecular Formula: C26H28N6O6

Molecular Weight: 520.55

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC(=O)CNC(Cc1cc2ccccc2[nH]1)C(=O)O

Standard InChI:  InChI=1S/C26H28N6O6/c1-36-20-8-14(7-16-12-30-26(28)32-24(16)27)9-21(37-2)23(20)38-22(33)13-29-19(25(34)35)11-17-10-15-5-3-4-6-18(15)31-17/h3-6,8-10,12,19,29,31H,7,11,13H2,1-2H3,(H,34,35)(H4,27,28,30,32)

Standard InChI Key:  FQNIUXUNSQHPLW-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: 520.55

Molecular Weight (Monoisotopic): 520.2070

AlogP: 1.92

#Rotatable Bonds: 11

Polar Surface Area: 187.70

Molecular Species: ACID

HBA: 10

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.17

CX Basic pKa: 8.15

CX LogP: 0.10

CX LogD: -0.08

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.14

Np Likeness Score: -0.06

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