ID: ALA421782

Max Phase: Preclinical

Molecular Formula: C14H13N5O

Molecular Weight: 267.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)Nc1nc(-c2ccccc2)nc2nc(C)cn12

Standard InChI:  InChI=1S/C14H13N5O/c1-9-8-19-13(15-9)17-12(11-6-4-3-5-7-11)18-14(19)16-10(2)20/h3-8H,1-2H3,(H,15,16,17,18,20)

Standard InChI Key:  SRUOLADFFUHQTN-UHFFFAOYSA-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: 267.29

Molecular Weight (Monoisotopic): 267.1120

AlogP: 2.06

#Rotatable Bonds: 2

Polar Surface Area: 72.18

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.90

CX Basic pKa: 2.62

CX LogP: 1.98

CX LogD: 1.87

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.77

Np Likeness Score: -1.64

References

1. Novellino E, Abignente E, Cosimelli B, Greco G, Iadanza M, Laneri S, Lavecchia A, Rimoli MG, Settimo FD, Primofiore G, Tuscano D, Trincavelli L, Martini C..  (2002)  Design, synthesis and biological evaluation of novel N-alkyl- and N-acyl-(7-substituted-2-phenylimidazo[1,2-a][1,3,5]triazin-4-yl)amines (ITAs) as novel A(1) adenosine receptor antagonists.,  45  (23): [PMID:12408713] [10.1021/jm020911e]

2. Lefin R, van der Walt MM, Milne PJ, Terre'Blanche G..  (2017)  Imidazo[1,2-α]pyridines possess adenosine A1 receptor affinity for the potential treatment of cognition in neurological disorders.,  27  (17): [PMID:28789895] [10.1016/j.bmcl.2017.07.071]

Source

Source(1):

• Scientific Literature