N'-(4-methoxybenzylidene)-2-(1,2-dihydro-2-(4-methoxyphenyl)-4-oxoquinazolin-3(4H)-yl)acetohydrazide

ID: ALA4097926

PubChem CID: 137660868

Max Phase: Preclinical

Molecular Formula: C25H24N4O4

Molecular Weight: 444.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=N/NC(=O)CN2C(=O)c3ccccc3NC2c2ccc(OC)cc2)cc1

Standard InChI:  InChI=1S/C25H24N4O4/c1-32-19-11-7-17(8-12-19)15-26-28-23(30)16-29-24(18-9-13-20(33-2)14-10-18)27-22-6-4-3-5-21(22)25(29)31/h3-15,24,27H,16H2,1-2H3,(H,28,30)/b26-15+

Standard InChI Key:  WWUDUOSUPMOYBI-CVKSISIWSA-N

Molfile:  

     RDKit          2D

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   11.7965   -2.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4918   -8.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4891   -9.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1962   -9.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9074   -9.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9066   -8.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9216   -1.7793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4867  -10.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9225   -0.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 22 30  1  0
 27 31  1  0
 31 32  1  0
 30 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4097926

   ---

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: 444.49

Molecular Weight (Monoisotopic): 444.1798

AlogP: 3.42

#Rotatable Bonds: 7

Polar Surface Area: 92.26

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.62

CX Basic pKa: 1.73

CX LogP: 3.77

CX LogD: 3.77

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.43

Np Likeness Score: -1.16

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