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

ID: ALA2228428

PubChem CID: 46183141

Max Phase: Preclinical

Molecular Formula: C31H36ClN7O4S

Molecular Weight: 638.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)cc(C(=O)N(SN2CCN(Cc3ccc(Cl)nc3)/C2=N/[N+](=O)[O-])N(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1

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

Standard InChI Key:  MPXKWANMINXQHM-BVNFUTIRSA-N

Molfile:  

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M  CHG  2   9   1  11  -1
M  END

Alternative Forms

1. Parent:

   

   ALA2228428

   (NZ)-N-[1-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3,5-dimethylbenzoyl)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: 6.20

#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: 6.88

CX LogD: 6.88

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.13

Np Likeness Score: -0.78

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