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

ID: ALA3397454

PubChem CID: 118726693

Max Phase: Preclinical

Molecular Formula: C26H24F3N3O5S2

Molecular Weight: 579.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc2c(cc1S(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cc3)CC1)N(CC(=O)c1cccs1)C(=O)CO2

Standard InChI:  InChI=1S/C26H24F3N3O5S2/c1-17-13-22-20(32(25(34)16-37-22)15-21(33)23-3-2-12-38-23)14-24(17)39(35,36)31-10-8-30(9-11-31)19-6-4-18(5-7-19)26(27,28)29/h2-7,12-14H,8-11,15-16H2,1H3

Standard InChI Key:  QGANXHRUHTVDKA-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3397454

   ---

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: 579.62

Molecular Weight (Monoisotopic): 579.1109

AlogP: 4.19

#Rotatable Bonds: 6

Polar Surface Area: 87.23

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.90

CX LogP: 3.95

CX LogD: 3.95

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.41

Np Likeness Score: -2.09

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