2-(2-(Furan-2-yl)-1,2-dihydro-4-oxoquinazolin-3(4H)-yl)-N'-((furan-2-yl)methylene)-3-phenylpropanehydrazide

ID: ALA4101171

PubChem CID: 137659372

Max Phase: Preclinical

Molecular Formula: C26H22N4O4

Molecular Weight: 454.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(N/N=C/c1ccco1)C(Cc1ccccc1)N1C(=O)c2ccccc2NC1c1ccco1

Standard InChI:  InChI=1S/C26H22N4O4/c31-25(29-27-17-19-10-6-14-33-19)22(16-18-8-2-1-3-9-18)30-24(23-13-7-15-34-23)28-21-12-5-4-11-20(21)26(30)32/h1-15,17,22,24,28H,16H2,(H,29,31)/b27-17+

Standard InChI Key:  VZFASXHROUMMPU-WPWMEQJKSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4101171

   ---

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: 454.49

Molecular Weight (Monoisotopic): 454.1641

AlogP: 4.20

#Rotatable Bonds: 7

Polar Surface Area: 100.08

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.23

CX Basic pKa: ┄

CX LogP: 4.43

CX LogD: 4.43

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.32

Np Likeness Score: -1.03

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