US9359293, TA

ID: ALA3892393

Chembl Id: CHEMBL3892393

PubChem CID: 122580129

Max Phase: Preclinical

Molecular Formula: C21H25N3O3S

Molecular Weight: 399.52

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H25N3O3S/c1-16(28)22-15-9-8-14-19(20(25)23-17-10-4-2-5-11-17)24-21(26)27-18-12-6-3-7-13-18/h2-7,10-13,19H,8-9,14-15H2,1H3,(H,22,28)(H,23,25)(H,24,26)

Standard InChI Key:  KPDAUKDFHIWNQM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3892393

   ---

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: 399.52

Molecular Weight (Monoisotopic): 399.1617

AlogP: 3.89

#Rotatable Bonds: 9

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: 12.72

CX Basic pKa: ┄

CX LogP: 3.53

CX LogD: 3.53

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.44

Np Likeness Score: -0.77

References

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

Source

Source(1):

• BindingDB Database