ID: ALA2113696

Max Phase: Preclinical

Molecular Formula: C18H19ClN6O2

Molecular Weight: 386.84

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)[C@@H]1CC[C@H](n2cnc3c(NCc4ccccc4)nc(Cl)nc32)O1

Standard InChI:  InChI=1S/C18H19ClN6O2/c1-20-17(26)12-7-8-13(27-12)25-10-22-14-15(23-18(19)24-16(14)25)21-9-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3,(H,20,26)(H,21,23,24)/t12-,13+/m0/s1

Standard InChI Key:  FIIWZBDATTWLSY-QWHCGFSZSA-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: 386.84

Molecular Weight (Monoisotopic): 386.1258

AlogP: 2.52

#Rotatable Bonds: 5

Polar Surface Area: 93.96

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.00

CX LogP: 2.19

CX LogD: 2.19

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.65

Np Likeness Score: -0.49

References

1. Jacobson KA, Siddiqi SM, Olah ME, Ji XD, Melman N, Bellamkonda K, Meshulam Y, Stiles GL, Kim HO..  (1995)  Structure-activity relationships of 9-alkyladenine and ribose-modified adenosine derivatives at rat A3 adenosine receptors.,  38  (10): [PMID:7752196] [10.1021/jm00010a017]

Source

Source(1):

• Scientific Literature