ID: ALA258421

Max Phase: Preclinical

Molecular Formula: C25H27ClN6O3

Molecular Weight: 494.98

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC#Cc1nc(NCc2cccc(Cl)c2)c2ncn([C@H]3[C@H](O)[C@H](O)[C@]4(C(=O)NC)C[C@H]34)c2n1

Standard InChI:  InChI=1S/C25H27ClN6O3/c1-3-4-5-9-17-30-22(28-12-14-7-6-8-15(26)10-14)18-23(31-17)32(13-29-18)19-16-11-25(16,24(35)27-2)21(34)20(19)33/h6-8,10,13,16,19-21,33-34H,3-4,11-12H2,1-2H3,(H,27,35)(H,28,30,31)/t16-,19-,20+,21+,25+/m1/s1

Standard InChI Key:  XISXDNOGOLBYIS-YZSDQEEOSA-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: 494.98

Molecular Weight (Monoisotopic): 494.1833

AlogP: 2.27

#Rotatable Bonds: 6

Polar Surface Area: 125.19

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.12

CX Basic pKa: 3.92

CX LogP: 2.94

CX LogD: 2.94

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.39

Np Likeness Score: -0.14

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