ID: ALA2368585

Max Phase: Preclinical

Molecular Formula: C11H12ClN3O3

Molecular Weight: 269.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC[C@H]1O[C@@H](n2ccc3c(Cl)ncnc32)C[C@@H]1O

Standard InChI:  InChI=1S/C11H12ClN3O3/c12-10-6-1-2-15(11(6)14-5-13-10)9-3-7(17)8(4-16)18-9/h1-2,5,7-9,16-17H,3-4H2/t7-,8+,9+/m0/s1

Standard InChI Key:  FHODFBMHXPTGHP-DJLDLDEBSA-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: 269.69

Molecular Weight (Monoisotopic): 269.0567

AlogP: 0.73

#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: 1.89

CX LogP: 0.68

CX LogD: 0.68

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.79

Np Likeness Score: 0.54

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