2-(Benzo[d][1,3]dioxol-5-yl)-3-(6-(2-(benzo[d][1,3]dioxol-5-yl-methylene)hydrazinyl)hexanoyl)-2,3-dihydroquinazolin-4(1H)-one

ID: ALA4071678

PubChem CID: 137638398

Max Phase: Preclinical

Molecular Formula: C29H28N4O6

Molecular Weight: 528.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCCCCN1C(=O)c2ccccc2NC1c1ccc2c(c1)OCO2)N/N=C/c1ccc2c(c1)OCO2

Standard InChI:  InChI=1S/C29H28N4O6/c34-27(32-30-16-19-9-11-23-25(14-19)38-17-36-23)8-2-1-5-13-33-28(20-10-12-24-26(15-20)39-18-37-24)31-22-7-4-3-6-21(22)29(33)35/h3-4,6-7,9-12,14-16,28,31H,1-2,5,8,13,17-18H2,(H,32,34)/b30-16+

Standard InChI Key:  BSKNSXRMZOZAMS-OKCVXOCRSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4071678

   ---

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: 528.57

Molecular Weight (Monoisotopic): 528.2009

AlogP: 4.42

#Rotatable Bonds: 9

Polar Surface Area: 110.72

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.76

CX Basic pKa: 1.55

CX LogP: 4.74

CX LogD: 4.74

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.24

Np Likeness Score: -0.88

References

1. Khattab SN, Haiba NS, Asal AM, Bekhit AA, Guemei AA, Amer A, El-Faham A..  (2017)  Study of antileishmanial activity of 2-aminobenzoyl amino acid hydrazides and their quinazoline derivatives.,  27  (4): [PMID:28087274] [10.1016/j.bmcl.2017.01.003]

Source

Source(1):

• Scientific Literature