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

ID: ALA3397392

PubChem CID: 118726651

Max Phase: Preclinical

Molecular Formula: C29H28F3N3O5S

Molecular Weight: 587.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(=O)CN2C(=O)COc3cc(C)c(S(=O)(=O)N4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc32)cc1

Standard InChI:  InChI=1S/C29H28F3N3O5S/c1-19-3-5-21(6-4-19)25(36)17-35-24-16-27(20(2)15-26(24)40-18-28(35)37)41(38,39)34-13-11-33(12-14-34)23-9-7-22(8-10-23)29(30,31)32/h3-10,15-16H,11-14,17-18H2,1-2H3

Standard InChI Key:  BBLUSISAVYECOL-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3397392

   ---

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: 587.62

Molecular Weight (Monoisotopic): 587.1702

AlogP: 4.44

#Rotatable Bonds: 6

Polar Surface Area: 87.23

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.90

CX LogP: 4.55

CX LogD: 4.55

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.40

Np Likeness Score: -1.76

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