N'-(4-(trifluoromethyl)benzylidene)-3,4-dihydro-2H-benzo[b][1,4]dioxepine-7-carbohydrazide

ID: ALA4061696

Chembl Id: CHEMBL4061696

PubChem CID: 137635459

Max Phase: Preclinical

Molecular Formula: C18H15F3N2O3

Molecular Weight: 364.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(N/N=C/c1ccc(C(F)(F)F)cc1)c1ccc2c(c1)OCCCO2

Standard InChI:  InChI=1S/C18H15F3N2O3/c19-18(20,21)14-5-2-12(3-6-14)11-22-23-17(24)13-4-7-15-16(10-13)26-9-1-8-25-15/h2-7,10-11H,1,8-9H2,(H,23,24)/b22-11+

Standard InChI Key:  PXQJCLGANCAZFX-SSDVNMTOSA-N

Alternative Forms

1. Parent:

   

   ALA4061696

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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: 364.32

Molecular Weight (Monoisotopic): 364.1035

AlogP: 3.63

#Rotatable Bonds: 3

Polar Surface Area: 59.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.34

CX Basic pKa: 0.77

CX LogP: 3.41

CX LogD: 3.41

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.67

Np Likeness Score: -1.62

References

1.  (2016)  7  (10): [10.1039/C6MD00263C]

Source

Source(1):

• Scientific Literature