ID: ALA2261780

Max Phase: Preclinical

Molecular Formula: C8H12ClN3O2

Molecular Weight: 181.19

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.NC/C=C\Cn1ccc(=O)[nH]c1=O

Standard InChI:  InChI=1S/C8H11N3O2.ClH/c9-4-1-2-5-11-6-3-7(12)10-8(11)13;/h1-3,6H,4-5,9H2,(H,10,12,13);1H/b2-1-;

Standard InChI Key:  DYFZPRHSXZQESW-ODZAUARKSA-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: 181.19

Molecular Weight (Monoisotopic): 181.0851

AlogP: -0.95

#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: 10.20

CX Basic pKa: 9.51

CX LogP: -1.33

CX LogD: -3.09

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.59

Np Likeness Score: -0.33

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