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

ID: ALA3431914

Chembl Id: CHEMBL3431914

PubChem CID: 24763126

Max Phase: Preclinical

Molecular Formula: C23H18Cl2N2O7S

Molecular Weight: 537.38

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H18Cl2N2O7S/c1-33-19-7-4-15(24)12-20(19)35(31,32)27-8-9-34-21-17(25)10-14(11-18(21)27)22(28)26-16-5-2-13(3-6-16)23(29)30/h2-7,10-12H,8-9H2,1H3,(H,26,28)(H,29,30)

Standard InChI Key:  DVQPXYDYVJVIKK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3431914

   4-[[8-Chloro-4-(5-chloro-2-methoxyphenyl)sulfonyl-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: 537.38

Molecular Weight (Monoisotopic): 536.0212

AlogP: 4.54

#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: 4.16

CX LogD: 1.09

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.47

Np Likeness Score: -1.51

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