ID: ALA2064659

Max Phase: Preclinical

Molecular Formula: C29H25ClN6O5

Molecular Weight: 573.01

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4cccc(C(=O)O)c4)nc31)[C@H](O)[C@@H]2O

Standard InChI:  InChI=1S/C29H25ClN6O5/c1-31-28(41)29-12-19(29)22(23(37)24(29)38)36-14-33-21-25(32-13-16-5-3-7-18(30)11-16)34-20(35-26(21)36)9-8-15-4-2-6-17(10-15)27(39)40/h2-7,10-11,14,19,22-24,37-38H,12-13H2,1H3,(H,31,41)(H,39,40)(H,32,34,35)/t19-,22-,23+,24+,29+/m1/s1

Standard InChI Key:  DIERXCKBGFCADG-QPOWYEKBSA-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: 573.01

Molecular Weight (Monoisotopic): 572.1575

AlogP: 2.22

#Rotatable Bonds: 6

Polar Surface Area: 162.49

Molecular Species: ACID

HBA: 9

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.95

CX Basic pKa: 3.27

CX LogP: 2.41

CX LogD: -0.39

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.22

Np Likeness Score: -0.37

References

1. Tosh DK, Deflorian F, Phan K, Gao ZG, Wan TC, Gizewski E, Auchampach JA, Jacobson KA..  (2012)  Structure-guided design of A(3) adenosine receptor-selective nucleosides: combination of 2-arylethynyl and bicyclo[3.1.0]hexane substitutions.,  55  (10): [PMID:22559880] [10.1021/jm300396n]

Source

Source(1):

• Scientific Literature