US9174999, Table 1, Compound 5

ID: ALA3977689

Chembl Id: CHEMBL3977689

PubChem CID: 60135332

Max Phase: Preclinical

Molecular Formula: C13H23N7O4

Molecular Weight: 341.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)NC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O)[C@@]23NC(=N)N[C@@H]13

Standard InChI:  InChI=1S/C13H23N7O4/c1-6(2)16-11(21)24-5-7-8-13(19-9(14)18-8)12(22,23)3-4-20(13)10(15)17-7/h6-8,22-23H,3-5H2,1-2H3,(H2,15,17)(H,16,21)(H3,14,18,19)/t7-,8-,13-/m0/s1

Standard InChI Key:  WZHKKWRCGDGTQN-UPFKWVMWSA-N

Alternative Forms

1. Parent:

   

   ALA3977689

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

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: 341.37

Molecular Weight (Monoisotopic): 341.1812

AlogP: -2.39

#Rotatable Bonds: 3

Polar Surface Area: 165.82

Molecular Species: BASE

HBA: 6

HBD: 8

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.76

CX Basic pKa: 9.02

CX LogP: -1.24

CX LogD: -4.13

Aromatic Rings: ┄

Heavy Atoms: 24

QED Weighted: 0.26

Np Likeness Score: 1.48

References

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

Source

Source(1):

• BindingDB Database