N-(1-((6-chloropyridin-3-yl)methyl)-3-(1,2-dibenzoyl-2-tert-butylhydrazinylthio)imidazolidin-2-ylidene)nitramide

ID: ALA2228434

PubChem CID: 46182899

Max Phase: Preclinical

Molecular Formula: C27H28ClN7O4S

Molecular Weight: 582.09

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)N(C(=O)c1ccccc1)N(SN1CCN(Cc2ccc(Cl)nc2)/C1=N/[N+](=O)[O-])C(=O)c1ccccc1

Standard InChI:  InChI=1S/C27H28ClN7O4S/c1-27(2,3)33(24(36)21-10-6-4-7-11-21)34(25(37)22-12-8-5-9-13-22)40-32-17-16-31(26(32)30-35(38)39)19-20-14-15-23(28)29-18-20/h4-15,18H,16-17,19H2,1-3H3/b30-26-

Standard InChI Key:  AMFPOMMXRGRGET-BXVZCJGGSA-N

Molfile:  

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    7.4863  -14.4458    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  30   1  32  -1
M  END

Alternative Forms

1. Parent:

   

   ALA2228434

   (NZ)-N-[1-[benzoyl-[benzoyl(tert-butyl)amino]amino]sulfanyl-3-[(6-chloropyridin-3-yl)methyl]imidazolidin-2-ylidene]nitramide

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: 582.09

Molecular Weight (Monoisotopic): 581.1612

AlogP: 4.96

#Rotatable Bonds: 7

Polar Surface Area: 115.49

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.82

CX LogD: 4.82

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.17

Np Likeness Score: -0.80

References

1. Shang J, Sun R, Li Y, Huang R, Bi F, Wang Q..  (2010)  Synthesis and insecticidal evaluation of N-tert-butyl-N'-thio[1-(6-chloro-3-pyridylmethyl)-2-nitroiminoimidazolidine]-N,N'-diacylhydrazines.,  58  (3): [PMID:20041716] [10.1021/jf903642s]

Source

Source(1):

• Scientific Literature