2-(2-(Benzo[d][1,3]dioxol-5-yl)-1,2-dihydro-4-oxoquinazolin-3(4H)-yl)-N'-((benzo[d][1,3]dioxol-5-yl)methylene)acetohydrazide

ID: ALA4071879

PubChem CID: 137639121

Max Phase: Preclinical

Molecular Formula: C25H20N4O6

Molecular Weight: 472.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CN1C(=O)c2ccccc2NC1c1ccc2c(c1)OCO2)N/N=C/c1ccc2c(c1)OCO2

Standard InChI:  InChI=1S/C25H20N4O6/c30-23(28-26-11-15-5-7-19-21(9-15)34-13-32-19)12-29-24(16-6-8-20-22(10-16)35-14-33-20)27-18-4-2-1-3-17(18)25(29)31/h1-11,24,27H,12-14H2,(H,28,30)/b26-11+

Standard InChI Key:  VOWGULMGFQLWBG-KBKYJPHKSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4071879

   ---

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: 472.46

Molecular Weight (Monoisotopic): 472.1383

AlogP: 2.86

#Rotatable Bonds: 5

Polar Surface Area: 110.72

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.62

CX Basic pKa: 1.24

CX LogP: 3.33

CX LogD: 3.33

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.43

Np Likeness Score: -0.96

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