N-(1-(2-tert-butyl-2-(3,5-dimethylbenzoyl)-1-(4-ethylbenzoyl)hydrazinylthio)-3-((6-chloropyridin-3-yl)methyl)imidazolidin-2-ylidene)nitramide

ID: ALA2228430

PubChem CID: 46182900

Max Phase: Preclinical

Molecular Formula: C31H36ClN7O4S

Molecular Weight: 638.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1ccc(C(=O)N(SN2CCN(Cc3ccc(Cl)nc3)/C2=N/[N+](=O)[O-])N(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C31H36ClN7O4S/c1-7-23-8-11-25(12-9-23)29(41)38(37(31(4,5)6)28(40)26-17-21(2)16-22(3)18-26)44-36-15-14-35(30(36)34-39(42)43)20-24-10-13-27(32)33-19-24/h8-13,16-19H,7,14-15,20H2,1-6H3/b34-30-

Standard InChI Key:  OHQIJPWWPDREHI-BVNFUTIRSA-N

Molfile:  

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M  CHG  2   9   1  11  -1
M  END

Alternative Forms

1. Parent:

   

   ALA2228430

   (NZ)-N-[1-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(4-ethylbenzoyl)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: 638.19

Molecular Weight (Monoisotopic): 637.2238

AlogP: 6.14

#Rotatable Bonds: 8

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: 6.81

CX LogD: 6.81

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.13

Np Likeness Score: -0.93

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