ID: ALA2113640

Max Phase: Preclinical

Molecular Formula: C20H24IN7O4

Molecular Weight: 553.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(NC)nc32)[C@H](O)[C@]1(C)O

Standard InChI:  InChI=1S/C20H24IN7O4/c1-20(31)13(29)18(32-14(20)17(30)22-2)28-9-25-12-15(26-19(23-3)27-16(12)28)24-8-10-5-4-6-11(21)7-10/h4-7,9,13-14,18,29,31H,8H2,1-3H3,(H,22,30)(H2,23,24,26,27)/t13-,14+,18+,20-/m0/s1

Standard InChI Key:  BCBWBWYAEYYGGB-LOSGSANQSA-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: 553.36

Molecular Weight (Monoisotopic): 553.0935

AlogP: 0.84

#Rotatable Bonds: 6

Polar Surface Area: 146.45

Molecular Species: NEUTRAL

HBA: 10

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.26

CX Basic pKa: 6.42

CX LogP: 1.03

CX LogD: 1.03

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.28

Np Likeness Score: -0.28

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