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

ID: ALA3431912

Chembl Id: CHEMBL3431912

PubChem CID: 46213774

Max Phase: Preclinical

Molecular Formula: C23H17ClF2N2O7S

Molecular Weight: 538.91

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2c(F)cc(C(=O)Nc3ccc(C(=O)O)c(F)c3)cc21

Standard InChI:  InChI=1S/C23H17ClF2N2O7S/c1-34-19-5-2-13(24)10-20(19)36(32,33)28-6-7-35-21-17(26)8-12(9-18(21)28)22(29)27-14-3-4-15(23(30)31)16(25)11-14/h2-5,8-11H,6-7H2,1H3,(H,27,29)(H,30,31)

Standard InChI Key:  YNLRYSVQHXYRFR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3431912

   4-[[4-(5-Chloro-2-methoxyphenyl)sulfonyl-8-fluoro-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-2-fluorobenzoic 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: 538.91

Molecular Weight (Monoisotopic): 538.0413

AlogP: 4.17

#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: 3.39

CX Basic pKa: ┄

CX LogP: 3.84

CX LogD: 0.43

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.48

Np Likeness Score: -1.71

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