N-(1-(1-benzoyl-2-tert-butyl-2-(4-chlorobenzoyl)hydrazinylthio)-3-((6-chloropyridin-3-yl)methyl)imidazolidin-2-ylidene)nitramide

ID: ALA2228429

PubChem CID: 46183142

Max Phase: Preclinical

Molecular Formula: C27H27Cl2N7O4S

Molecular Weight: 616.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)N(C(=O)c1ccc(Cl)cc1)N(SN1CCN(Cc2ccc(Cl)nc2)/C1=N/[N+](=O)[O-])C(=O)c1ccccc1

Standard InChI:  InChI=1S/C27H27Cl2N7O4S/c1-27(2,3)34(24(37)21-10-12-22(28)13-11-21)35(25(38)20-7-5-4-6-8-20)41-33-16-15-32(26(33)31-36(39)40)18-19-9-14-23(29)30-17-19/h4-14,17H,15-16,18H2,1-3H3/b31-26-

Standard InChI Key:  RYHZLYCJLZPTBL-ZXPTYKNPSA-N

Molfile:  

     RDKit          2D

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   37.6411  -15.0872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   33.9688  -15.7988    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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M  CHG  2   9   1  11  -1
M  END

Alternative Forms

1. Parent:

   

   ALA2228429

   (NZ)-N-[1-[benzoyl-[tert-butyl-(4-chlorobenzoyl)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: 616.53

Molecular Weight (Monoisotopic): 615.1222

AlogP: 5.62

#Rotatable Bonds: 7

Polar Surface Area: 115.49

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.43

CX LogD: 5.43

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.15

Np Likeness Score: -0.91

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