ID: ALA402607

Max Phase: Preclinical

Molecular Formula: C14H17ClN6O4

Molecular Weight: 368.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NOC)nc(Cl)nc31)[C@H](O)[C@@H]2O

Standard InChI:  InChI=1S/C14H17ClN6O4/c1-16-12(24)14-3-5(14)7(8(22)9(14)23)21-4-17-6-10(20-25-2)18-13(15)19-11(6)21/h4-5,7-9,22-23H,3H2,1-2H3,(H,16,24)(H,18,19,20)/t5-,7-,8+,9+,14+/m1/s1

Standard InChI Key:  IDFINWOKYJJUJZ-RGUAOFKASA-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: 368.78

Molecular Weight (Monoisotopic): 368.1000

AlogP: -0.52

#Rotatable Bonds: 4

Polar Surface Area: 134.42

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.68

CX Basic pKa: 0.73

CX LogP: -0.67

CX LogD: -0.67

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.42

Np Likeness Score: 0.17

References

1. Melman A, Gao ZG, Kumar D, Wan TC, Gizewski E, Auchampach JA, Jacobson KA..  (2008)  Design of (N)-methanocarba adenosine 5'-uronamides as species-independent A3 receptor-selective agonists.,  18  (9): [PMID:18424135] [10.1016/j.bmcl.2008.04.001]

Source

Source(1):

• Scientific Literature