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

ID: ALA4070353

Chembl Id: CHEMBL4070353

PubChem CID: 137640399

Max Phase: Preclinical

Molecular Formula: C17H15IN2O3

Molecular Weight: 422.22

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C17H15IN2O3/c18-14-5-2-12(3-6-14)11-19-20-17(21)13-4-7-15-16(10-13)23-9-1-8-22-15/h2-7,10-11H,1,8-9H2,(H,20,21)/b19-11+

Standard InChI Key:  FFQFQIDNAXYEPQ-YBFXNURJSA-N

Alternative Forms

1. Parent:

   

   ALA4070353

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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: 422.22

Molecular Weight (Monoisotopic): 422.0127

AlogP: 3.22

#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: 0.98

CX LogP: 3.47

CX LogD: 3.46

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.47

Np Likeness Score: -1.77

References

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

Source

Source(1):

• Scientific Literature