ID: ALA2368589

Max Phase: Preclinical

Molecular Formula: C11H13N3O3

Molecular Weight: 235.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC[C@H]1O[C@@H](n2ccc3cncnc32)C[C@@H]1O

Standard InChI:  InChI=1S/C11H13N3O3/c15-5-9-8(16)3-10(17-9)14-2-1-7-4-12-6-13-11(7)14/h1-2,4,6,8-10,15-16H,3,5H2/t8-,9+,10+/m0/s1

Standard InChI Key:  AEQRATFTZKRUBX-IVZWLZJFSA-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: 235.24

Molecular Weight (Monoisotopic): 235.0957

AlogP: 0.07

#Rotatable Bonds: 2

Polar Surface Area: 80.40

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.89

CX Basic pKa: 4.81

CX LogP: -0.14

CX LogD: -0.14

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.77

Np Likeness Score: 0.60

References

1. Cottam HB, Kazimierczuk Z, Geary S, McKernan PA, Revankar GR, Robins RK..  (1985)  Synthesis and biological activity of certain 6-substituted and 2,6-disubstituted 2'-deoxytubercidins prepared via the stereospecific sodium salt glycosylation procedure.,  28  (10): [PMID:2995666] [10.1021/jm00148a015]

Source

Source(1):

• Scientific Literature