ID: ALA437567

Max Phase: Preclinical

Molecular Formula: C19H20N8O5

Molecular Weight: 440.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)c1cnc2nc(N)nc(N)c2n1

Standard InChI:  InChI=1S/C19H20N8O5/c1-27(12-8-22-16-14(24-12)15(20)25-19(21)26-16)10-4-2-9(3-5-10)17(30)23-11(18(31)32)6-7-13(28)29/h2-5,8,11H,6-7H2,1H3,(H,23,30)(H,28,29)(H,31,32)(H4,20,21,22,25,26)

Standard InChI Key:  BKAFQOMHUUCVKB-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 440.42

Molecular Weight (Monoisotopic): 440.1557

AlogP: 0.40

#Rotatable Bonds: 8

Polar Surface Area: 210.54

Molecular Species: ACID

HBA: 10

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.11

CX Basic pKa: 2.85

CX LogP: 0.03

CX LogD: -6.28

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.32

Np Likeness Score: -0.39

References

1. Bennett BC, Xu H, Simmerman RF, Lee RE, Dealwis CG..  (2007)  Crystal structure of the anthrax drug target, Bacillus anthracis dihydrofolate reductase.,  50  (18): [PMID:17696333] [10.1021/jm070319v]

Source

Source(1):

• Scientific Literature