ID: ALA3431919

Chembl Id: CHEMBL3431919

PubChem CID: 118738245

Max Phase: Preclinical

Molecular Formula: C23H17ClN2O6S

Molecular Weight: 484.92

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(Cl)cc1S(=O)(=O)c1c[nH]c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc12

Standard InChI:  InChI=1S/C23H17ClN2O6S/c1-32-19-9-5-15(24)11-20(19)33(30,31)21-12-25-18-8-4-14(10-17(18)21)22(27)26-16-6-2-13(3-7-16)23(28)29/h2-12,25H,1H3,(H,26,27)(H,28,29)

Standard InChI Key:  XGTMLPBKDAIIPN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3431919

   ---

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: 484.92

Molecular Weight (Monoisotopic): 484.0496

AlogP: 4.61

#Rotatable Bonds: 6

Polar Surface Area: 125.56

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.15

CX Basic pKa: ┄

CX LogP: 4.22

CX LogD: 1.16

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.37

Np Likeness Score: -1.11

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