ID: ALA2261785

Max Phase: Preclinical

Molecular Formula: C9H14ClN3O2

Molecular Weight: 195.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cn(C/C=C\CN)c(=O)[nH]c1=O.Cl

Standard InChI:  InChI=1S/C9H13N3O2.ClH/c1-7-6-12(5-3-2-4-10)9(14)11-8(7)13;/h2-3,6H,4-5,10H2,1H3,(H,11,13,14);1H/b3-2-;

Standard InChI Key:  KSLPIXXNHHZLGS-OLGQORCHSA-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: 195.22

Molecular Weight (Monoisotopic): 195.1008

AlogP: -0.64

#Rotatable Bonds: 3

Polar Surface Area: 80.88

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.40

CX Basic pKa: 9.57

CX LogP: -0.84

CX LogD: -2.69

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.63

Np Likeness Score: -0.48

References

1. Wittine K, Benci K, Kraljevic Pavelic S, Pavelic K, Bratulic S, Hock K, Balzarini J, Mintas M.  (2011)  Synthesis, cytostatic and anti-viral activity evaluation of the novel acyclic nucleoside analogues containing a sterically constrained (Z)-4-amino-2-butenyl moiety,  20  (3): [10.1007/s00044-010-9318-1]

Source

Source(1):

• Scientific Literature