US9174999, Table 1, Compound 6

ID: ALA3983577

Chembl Id: CHEMBL3983577

PubChem CID: 60135296

Max Phase: Preclinical

Molecular Formula: C14H23N7O4

Molecular Weight: 353.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C1N[C@H]2[C@H](COC(=O)N3CCCC3)NC(=N)N3CCC(O)(O)[C@]23N1

Standard InChI:  InChI=1S/C14H23N7O4/c15-10-18-9-8(7-25-12(22)20-4-1-2-5-20)17-11(16)21-6-3-13(23,24)14(9,21)19-10/h8-9,23-24H,1-7H2,(H2,16,17)(H3,15,18,19)/t8-,9-,14-/m0/s1

Standard InChI Key:  XKWZBFOVGJBRTN-FZNYLWTLSA-N

Alternative Forms

1. Parent:

   

   ALA3983577

   [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl pyrrolidine-1-carboxylate

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

Calculated Properties

Molecular Weight: 353.38

Molecular Weight (Monoisotopic): 353.1812

AlogP: -2.30

#Rotatable Bonds: 2

Polar Surface Area: 157.03

Molecular Species: BASE

HBA: 6

HBD: 7

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.77

CX Basic pKa: 9.18

CX LogP: -1.39

CX LogD: -4.23

Aromatic Rings: ┄

Heavy Atoms: 25

QED Weighted: 0.27

Np Likeness Score: 1.31

References

1.  (2015)  Methods and compositions for studying, imaging, and treating pain, 

Source

Source(1):

• BindingDB Database