6-Chloro-3-((4-(trifluoromethoxy)benzyl)amino)-4H-benzo[e][1,2,4]thiadiazine 1,1-dioxide

ID: ALA5170855

Chembl Id: CHEMBL5170855

PubChem CID: 166858132

Max Phase: Preclinical

Molecular Formula: C15H11ClF3N3O3S

Molecular Weight: 405.79

Names and Identifiers

Canonical SMILES:  O=S1(=O)N=C(NCc2ccc(OC(F)(F)F)cc2)Nc2cc(Cl)ccc21

Standard InChI:  InChI=1S/C15H11ClF3N3O3S/c16-10-3-6-13-12(7-10)21-14(22-26(13,23)24)20-8-9-1-4-11(5-2-9)25-15(17,18)19/h1-7H,8H2,(H2,20,21,22)

Standard InChI Key:  UATXWXYUICAZSH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5170855

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 405.79

Molecular Weight (Monoisotopic): 405.0162

AlogP: 3.50

#Rotatable Bonds: 3

Polar Surface Area: 79.79

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.20

CX LogP: 4.16

CX LogD: 4.16

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.82

Np Likeness Score: -1.46

References

1. Huwaimel BI, Jonnalagadda S, Jonnalagadda S, Zahra FT, Nocentini A, Supuran CT, Mikelis CM, Trippier PC..  (2022)  Chlorinated benzothiadiazines inhibit angiogenesis through suppression of VEGFR2 phosphorylation.,  67  [PMID:35635929] [10.1016/j.bmc.2022.116805]

Source

Source(1):

• Scientific Literature