US9359293, TH

ID: ALA3972352

Chembl Id: CHEMBL3972352

PubChem CID: 122580128

Max Phase: Preclinical

Molecular Formula: C26H35N3O3S

Molecular Weight: 469.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCC(=S)NCCCCC(NC(=O)Oc1ccccc1)C(=O)Nc1ccccc1

Standard InChI:  InChI=1S/C26H35N3O3S/c1-2-3-4-11-19-24(33)27-20-13-12-18-23(25(30)28-21-14-7-5-8-15-21)29-26(31)32-22-16-9-6-10-17-22/h5-10,14-17,23H,2-4,11-13,18-20H2,1H3,(H,27,33)(H,28,30)(H,29,31)

Standard InChI Key:  JCABVKCNCPVTLU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3972352

   ---

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: 469.65

Molecular Weight (Monoisotopic): 469.2399

AlogP: 5.84

#Rotatable Bonds: 14

Polar Surface Area: 79.46

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.45

CX Basic pKa: ┄

CX LogP: 6.01

CX LogD: 6.01

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.24

Np Likeness Score: -0.57

References

1.  (2016)  Methods of treatment using modulators of SIRT2, 

Source

Source(1):

• BindingDB Database