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

ID: ALA3431918

Chembl Id: CHEMBL3431918

PubChem CID: 24762963

Max Phase: Preclinical

Molecular Formula: C24H18ClF3N2O7S

Molecular Weight: 570.93

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2c1cc(C(=O)Nc1ccc(C(=O)O)cc1)cc2C(F)(F)F

Standard InChI:  InChI=1S/C24H18ClF3N2O7S/c1-36-19-7-4-15(25)12-20(19)38(34,35)30-8-9-37-21-17(24(26,27)28)10-14(11-18(21)30)22(31)29-16-5-2-13(3-6-16)23(32)33/h2-7,10-12H,8-9H2,1H3,(H,29,31)(H,32,33)

Standard InChI Key:  ZJXIUZJUNQDBEH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3431918

   4-[[4-(5-Chloro-2-methoxyphenyl)sulfonyl-8-(trifluoromethyl)-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: 570.93

Molecular Weight (Monoisotopic): 570.0475

AlogP: 4.91

#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: 4.43

CX LogD: 1.36

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.43

Np Likeness Score: -1.49

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