US9174999, Table 1, Compound 3::US9174999, Table 1, Compound 4

ID: ALA3896454

Chembl Id: CHEMBL3896454

PubChem CID: 60135375

Max Phase: Preclinical

Molecular Formula: C16H27N7O4

Molecular Weight: 381.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C1N[C@H]2[C@H](COC(=O)NC3CCCCC3)NC(=N)N3CCC(O)(O)[C@]23N1

Standard InChI:  InChI=1S/C16H27N7O4/c17-12-21-11-10(8-27-14(24)19-9-4-2-1-3-5-9)20-13(18)23-7-6-15(25,26)16(11,23)22-12/h9-11,25-26H,1-8H2,(H2,18,20)(H,19,24)(H3,17,21,22)/t10-,11-,16-/m0/s1

Standard InChI Key:  DMNGGGFGCGRWLA-MMPTUQATSA-N

Alternative Forms

1. Parent:

   

   ALA3896454

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

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: 381.44

Molecular Weight (Monoisotopic): 381.2125

AlogP: -1.47

#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: 9.06

CX LogP: -0.22

CX LogD: -2.88

Aromatic Rings: ┄

Heavy Atoms: 27

QED Weighted: 0.27

Np Likeness Score: 1.22

References

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

Source

Source(1):

• BindingDB Database