US9359293, TB

ID: ALA3968962

Chembl Id: CHEMBL3968962

PubChem CID: 122580127

Max Phase: Preclinical

Molecular Formula: C23H29N3O3S

Molecular Weight: 427.57

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H29N3O3S/c1-2-11-21(30)24-17-10-9-16-20(22(27)25-18-12-5-3-6-13-18)26-23(28)29-19-14-7-4-8-15-19/h3-8,12-15,20H,2,9-11,16-17H2,1H3,(H,24,30)(H,25,27)(H,26,28)

Standard InChI Key:  WGKXXIZEWYTERA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3968962

   ---

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: 427.57

Molecular Weight (Monoisotopic): 427.1930

AlogP: 4.67

#Rotatable Bonds: 11

Polar Surface Area: 79.46

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.45

CX Basic pKa: ┄

CX LogP: 4.67

CX LogD: 4.67

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.36

Np Likeness Score: -0.74

References

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

Source

Source(1):

• BindingDB Database