N'-benzylidene-4-(4,6-di(piperidin-1-yl)-1,3,5-triazin-2-ylamino)benzohydrazide

ID: ALA4530185

PubChem CID: 155545896

Max Phase: Preclinical

Molecular Formula: C27H32N8O

Molecular Weight: 484.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(N/N=C/c1ccccc1)c1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1

Standard InChI:  InChI=1S/C27H32N8O/c36-24(33-28-20-21-10-4-1-5-11-21)22-12-14-23(15-13-22)29-25-30-26(34-16-6-2-7-17-34)32-27(31-25)35-18-8-3-9-19-35/h1,4-5,10-15,20H,2-3,6-9,16-19H2,(H,33,36)(H,29,30,31,32)/b28-20+

Standard InChI Key:  YKVIBWUHKJCFMC-VFCFBJKWSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4530185

   ---

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: 484.61

Molecular Weight (Monoisotopic): 484.2699

AlogP: 4.36

#Rotatable Bonds: 7

Polar Surface Area: 98.64

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.92

CX Basic pKa: 7.39

CX LogP: 6.24

CX LogD: 5.95

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.38

Np Likeness Score: -1.54

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