ID: ALA2397387

Max Phase: Preclinical

Molecular Formula: C13H19N5O3

Molecular Weight: 293.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H](O)C[C@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C13H19N5O3/c1-6(19)2-7-3-8(11(21)10(7)20)18-5-17-9-12(14)15-4-16-13(9)18/h4-8,10-11,19-21H,2-3H2,1H3,(H2,14,15,16)/t6-,7+,8-,10-,11+/m1/s1

Standard InChI Key:  GKBQORWUVIAVKO-BEBVASNESA-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: 293.33

Molecular Weight (Monoisotopic): 293.1488

AlogP: -0.54

#Rotatable Bonds: 3

Polar Surface Area: 130.31

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.35

CX Basic pKa: 3.69

CX LogP: -1.31

CX LogD: -1.31

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.60

Np Likeness Score: 1.06

References

1. Yang M, Ye W, Schneller SW..  (2013)  6'-Methyl-5'-homoaristeromycin: a structural variation of the anti-orthopox virus candidate 5'-homoaristeromycin.,  21  (14): [PMID:23727195] [10.1016/j.bmc.2013.04.070]

Source

Source(1):

• Scientific Literature