US9359293, TM

ID: ALA3940508

Chembl Id: CHEMBL3940508

PubChem CID: 71533676

Max Phase: Preclinical

Molecular Formula: C33H49N3O3S

Molecular Weight: 567.84

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C33H49N3O3S/c1-2-3-4-5-6-7-8-9-10-11-18-26-31(40)34-27-20-19-25-30(32(37)35-28-21-14-12-15-22-28)36-33(38)39-29-23-16-13-17-24-29/h12-17,21-24,30H,2-11,18-20,25-27H2,1H3,(H,34,40)(H,35,37)(H,36,38)

Standard InChI Key:  KNGBKXOOWUXHDK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3940508

   phenyl N-[1-anilino-1-oxo-6-(tetradecanethioylamino)hexan-2-yl]carbamate

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: 567.84

Molecular Weight (Monoisotopic): 567.3495

AlogP: 8.57

#Rotatable Bonds: 21

Polar Surface Area: 79.46

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.45

CX Basic pKa: ┄

CX LogP: 9.12

CX LogD: 9.12

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.10

Np Likeness Score: -0.47

References

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

Source

Source(1):

• BindingDB Database