6-chloro-N-(3-methoxyphenyl)-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine-7-sulfonamide

ID: ALA2385099

Chembl Id: CHEMBL2385099

PubChem CID: 20969707

Max Phase: Preclinical

Molecular Formula: C15H13ClN2O5S

Molecular Weight: 368.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(NS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)c1

Standard InChI:  InChI=1S/C15H13ClN2O5S/c1-22-10-4-2-3-9(5-10)18-24(20,21)14-7-13-12(6-11(14)16)17-15(19)8-23-13/h2-7,18H,8H2,1H3,(H,17,19)

Standard InChI Key:  AEIVNSJTXSKRFO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2385099

   6-chloro-N-(3-methoxyphenyl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide

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: 368.80

Molecular Weight (Monoisotopic): 368.0234

AlogP: 2.48

#Rotatable Bonds: 4

Polar Surface Area: 93.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.97

CX Basic pKa: ┄

CX LogP: 1.69

CX LogD: 1.24

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.86

Np Likeness Score: -1.83

References

1. Guo C, Linton A, Jalaie M, Kephart S, Ornelas M, Pairish M, Greasley S, Richardson P, Maegley K, Hickey M, Li J, Wu X, Ji X, Xie Z..  (2013)  Discovery of 2-((1H-benzo[d]imidazol-1-yl)methyl)-4H-pyrido[1,2-a]pyrimidin-4-ones as novel PKM2 activators.,  23  (11): [PMID:23622982] [10.1016/j.bmcl.2013.03.090]

Source

Source(1):

• Scientific Literature