ID: ALA2113609

Max Phase: Preclinical

Molecular Formula: C17H25N5O4

Molecular Weight: 363.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NC3CCCCC3)ncnc21

Standard InChI:  InChI=1S/C17H25N5O4/c1-17(25)13(24)11(7-23)26-16(17)22-9-20-12-14(18-8-19-15(12)22)21-10-5-3-2-4-6-10/h8-11,13,16,23-25H,2-7H2,1H3,(H,18,19,21)/t11-,13-,16-,17-/m1/s1

Standard InChI Key:  AACDCSBTWQKCLH-MCPWVCTESA-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: 363.42

Molecular Weight (Monoisotopic): 363.1907

AlogP: 0.57

#Rotatable Bonds: 4

Polar Surface Area: 125.55

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.34

CX Basic pKa: 3.73

CX LogP: 0.29

CX LogD: 0.29

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.62

Np Likeness Score: 0.72

References

1. Cappellacci L, Franchetti P, Pasqualini M, Petrelli R, Vita P, Lavecchia A, Novellino E, Costa B, Martini C, Klotz KN, Grifantini M..  (2005)  Synthesis, biological evaluation, and molecular modeling of ribose-modified adenosine analogues as adenosine receptor agonists.,  48  (5): [PMID:15743197] [10.1021/jm049408n]

Source

Source(1):

• Scientific Literature