2-(3-(2-oxo-3-(2-(2-(pyridin-2-yl)ethylidene)hydrazinyl)propylthio)-5H-[1,2,4]triazino[5,6-b]indol-5-yl)-N'-(pyridin-2-ylmethylene)acetohydrazide

ID: ALA4441936

PubChem CID: 155515682

Max Phase: Preclinical

Molecular Formula: C27H24N10O2S

Molecular Weight: 552.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CN/N=C/Cc1ccccn1)CSc1nnc2c3ccccc3n(CC(=O)N/N=C/c3ccccn3)c2n1

Standard InChI:  InChI=1S/C27H24N10O2S/c38-21(16-31-30-14-11-19-7-3-5-12-28-19)18-40-27-33-26-25(35-36-27)22-9-1-2-10-23(22)37(26)17-24(39)34-32-15-20-8-4-6-13-29-20/h1-10,12-15,31H,11,16-18H2,(H,34,39)/b30-14+,32-15+

Standard InChI Key:  XFLPKBOMELDHRY-AOIOOZFWSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4441936

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 552.62

Molecular Weight (Monoisotopic): 552.1804

AlogP: 2.40

#Rotatable Bonds: 12

Polar Surface Area: 152.30

Molecular Species: NEUTRAL

HBA: 12

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.61

CX Basic pKa: 3.45

CX LogP: 2.50

CX LogD: 2.50

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.13

Np Likeness Score: -1.79

References

1. Liu H, Long S, Rakesh KP, Zha GF..  (2020)  Structure-activity relationships (SAR) of triazine derivatives: Promising antimicrobial agents.,  185  [PMID:31675510] [10.1016/j.ejmech.2019.111804]

Source

Source(1):

• Scientific Literature