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

ID: ALA3431916

Chembl Id: CHEMBL3431916

PubChem CID: 24763127

Max Phase: Preclinical

Molecular Formula: C23H19ClN2O7S

Molecular Weight: 502.93

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H19ClN2O7S/c1-13-9-15(22(27)25-17-6-3-14(4-7-17)23(28)29)10-18-21(13)33-12-26(18)34(30,31)20-11-16(24)5-8-19(20)32-2/h3-11H,12H2,1-2H3,(H,25,27)(H,28,29)

Standard InChI Key:  UTGGWMLVIDMAFC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3431916

   4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-methyl-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: 502.93

Molecular Weight (Monoisotopic): 502.0601

AlogP: 4.15

#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: 4.17

CX LogD: 1.11

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.52

Np Likeness Score: -1.32

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