ID: ALA3431911

Chembl Id: CHEMBL3431911

PubChem CID: 118738244

Max Phase: Preclinical

Molecular Formula: C21H20N4O5S

Molecular Weight: 440.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1ccc(-c2noc(C3C4CC4CN3C(=O)COc3ccccc3)n2)cc1

Standard InChI:  InChI=1S/C21H20N4O5S/c22-31(27,28)16-8-6-13(7-9-16)20-23-21(30-24-20)19-17-10-14(17)11-25(19)18(26)12-29-15-4-2-1-3-5-15/h1-9,14,17,19H,10-12H2,(H2,22,27,28)

Standard InChI Key:  HMEVXKJAJJNSOM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3431911

   ---

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: 440.48

Molecular Weight (Monoisotopic): 440.1154

AlogP: 1.98

#Rotatable Bonds: 6

Polar Surface Area: 128.62

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.83

CX Basic pKa: ┄

CX LogP: 2.14

CX LogD: 2.14

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.62

Np Likeness Score: -1.41

References

1. Roche carnitine palmitoyltransferase modulator screening data (supplementary data associated with the publication CHEMBL2216752).,  [10.6019/CHEMBL3431459]

Source

Source(1):

• Deposited Supplementary Bioactivity Data