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

ID: ALA4067660

Chembl Id: CHEMBL4067660

PubChem CID: 137633813

Max Phase: Preclinical

Molecular Formula: C18H18N2O4

Molecular Weight: 326.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=N/NC(=O)c2ccc3c(c2)OCCCO3)cc1

Standard InChI:  InChI=1S/C18H18N2O4/c1-22-15-6-3-13(4-7-15)12-19-20-18(21)14-5-8-16-17(11-14)24-10-2-9-23-16/h3-8,11-12H,2,9-10H2,1H3,(H,20,21)/b19-12+

Standard InChI Key:  FDPZAWSJSORHNP-XDHOZWIPSA-N

Alternative Forms

1. Parent:

   

   ALA4067660

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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: 326.35

Molecular Weight (Monoisotopic): 326.1267

AlogP: 2.62

#Rotatable Bonds: 4

Polar Surface Area: 69.15

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.34

CX Basic pKa: 1.47

CX LogP: 2.38

CX LogD: 2.38

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.69

Np Likeness Score: -1.38

References

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

Source

Source(1):

• Scientific Literature