6-((4-(2-methoxyphenyl)piperazin-1-yl)sulfonyl)-7-methyl-4-(2-oxo-2-(p-tolyl)ethyl)-2H-benzo[b][1,4]oxazin-3(4H)-one

ID: ALA3397457

PubChem CID: 118726696

Max Phase: Preclinical

Molecular Formula: C29H31N3O6S

Molecular Weight: 549.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1N1CCN(S(=O)(=O)c2cc3c(cc2C)OCC(=O)N3CC(=O)c2ccc(C)cc2)CC1

Standard InChI:  InChI=1S/C29H31N3O6S/c1-20-8-10-22(11-9-20)25(33)18-32-24-17-28(21(2)16-27(24)38-19-29(32)34)39(35,36)31-14-12-30(13-15-31)23-6-4-5-7-26(23)37-3/h4-11,16-17H,12-15,18-19H2,1-3H3

Standard InChI Key:  BWLUDUCCLCGISO-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3397457

   ---

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: 549.65

Molecular Weight (Monoisotopic): 549.1934

AlogP: 3.43

#Rotatable Bonds: 7

Polar Surface Area: 96.46

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.36

CX LogP: 3.51

CX LogD: 3.51

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.42

Np Likeness Score: -1.61

References

1. Konda S, Raparthi S, Bhaskar K, Munaganti RK, Guguloth V, Nagarapu L, Akkewar DM..  (2015)  Synthesis and antimicrobial activity of novel benzoxazine sulfonamide derivatives.,  25  (7): [PMID:25754493] [10.1016/j.bmcl.2015.01.026]

Source

Source(1):

• Scientific Literature