4-[[7-chloro-3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazole-5-carbonyl]amino]benzoic acid

ID: ALA3431917

Chembl Id: CHEMBL3431917

PubChem CID: 24763045

Max Phase: Preclinical

Molecular Formula: C22H16Cl2N2O7S

Molecular Weight: 523.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(Cl)cc1S(=O)(=O)N1COc2c(Cl)cc(C(=O)Nc3ccc(C(=O)O)cc3)cc21

Standard InChI:  InChI=1S/C22H16Cl2N2O7S/c1-32-18-7-4-14(23)10-19(18)34(30,31)26-11-33-20-16(24)8-13(9-17(20)26)21(27)25-15-5-2-12(3-6-15)22(28)29/h2-10H,11H2,1H3,(H,25,27)(H,28,29)

Standard InChI Key:  IZXABXANFFWWHS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3431917

   4-[[7-chloro-3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazole-5-carbonyl]amino]benzoic acid

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: 523.35

Molecular Weight (Monoisotopic): 522.0055

AlogP: 4.50

#Rotatable Bonds: 6

Polar Surface Area: 122.24

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.15

CX Basic pKa: ┄

CX LogP: 4.27

CX LogD: 1.20

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.49

Np Likeness Score: -1.43

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