4-[[4-(5-Chloro-2-methoxyphenyl)sulfonyl-8-methyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid

ID: ALA3431915

Chembl Id: CHEMBL3431915

PubChem CID: 24763128

Max Phase: Preclinical

Molecular Formula: C24H21ClN2O7S

Molecular Weight: 516.96

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2c(C)cc(C(=O)Nc3ccc(C(=O)O)cc3)cc21

Standard InChI:  InChI=1S/C24H21ClN2O7S/c1-14-11-16(23(28)26-18-6-3-15(4-7-18)24(29)30)12-19-22(14)34-10-9-27(19)35(31,32)21-13-17(25)5-8-20(21)33-2/h3-8,11-13H,9-10H2,1-2H3,(H,26,28)(H,29,30)

Standard InChI Key:  DUMNPWUYTVMDHZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3431915

   4-[[4-(5-Chloro-2-methoxyphenyl)sulfonyl-8-methyl-2,3-dihydro-1,4-benzoxazine-6-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: 516.96

Molecular Weight (Monoisotopic): 516.0758

AlogP: 4.20

#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: 4.06

CX LogD: 1.00

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.50

Np Likeness Score: -1.40

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