ID: ALA3431884

Chembl Id: CHEMBL3431884

PubChem CID: 118738230

Max Phase: Preclinical

Molecular Formula: C22H20ClN3O8S2

Molecular Weight: 554.00

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(c1cc(C(=O)Nc2nc(CC(=O)O)cs2)cc2c1OCO2)S(=O)(=O)c1cc(Cl)ccc1OC

Standard InChI:  InChI=1S/C22H20ClN3O8S2/c1-3-26(36(30,31)18-8-13(23)4-5-16(18)32-2)15-6-12(7-17-20(15)34-11-33-17)21(29)25-22-24-14(10-35-22)9-19(27)28/h4-8,10H,3,9,11H2,1-2H3,(H,27,28)(H,24,25,29)

Standard InChI Key:  FWIWAKBQHHJSKE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3431884

   ---

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: 554.00

Molecular Weight (Monoisotopic): 553.0380

AlogP: 3.63

#Rotatable Bonds: 9

Polar Surface Area: 144.36

Molecular Species: ACID

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.30

CX Basic pKa: ┄

CX LogP: 3.57

CX LogD: 0.14

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.41

Np Likeness Score: -1.73

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