ID: ALA3142688

Max Phase: Preclinical

Molecular Formula: C9H12N4O7

Molecular Weight: 288.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O[N+](=O)[O-])c(=O)n1

Standard InChI:  InChI=1S/C9H12N4O7/c10-5-1-2-12(9(16)11-5)8-7(20-13(17)18)6(15)4(3-14)19-8/h1-2,4,6-8,14-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1

Standard InChI Key:  JOHUQOHTIZCLLJ-CCXZUQQUSA-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: 288.22

Molecular Weight (Monoisotopic): 288.0706

AlogP: -2.35

#Rotatable Bonds: 4

Polar Surface Area: 162.97

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.84

CX Basic pKa:

CX LogP: -2.10

CX LogD: -2.10

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.41

Np Likeness Score: 1.14

References

1. Chwang TL, Fridland A, Avery TL..  (1983)  2'-O-nitro-1-beta-D-arabinofuranosylcytosine. A new derivative of 1-beta-D-arabinofuranosylcytosine that resists enzymatic deamination and has antileukemic activity.,  26  (2): [PMID:6827546] [10.1021/jm00356a032]

Source

Source(1):

• Scientific Literature