N,N'-(3,3'-(decane-1,10-diyl)bis(1-((6-chloropyridin-3-yl)methyl)imidazolidin-3-yl-2-ylidene))dinitramide

ID: ALA2288385

PubChem CID: 76334699

Max Phase: Preclinical

Molecular Formula: C28H38Cl2N10O4

Molecular Weight: 649.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])/N=C1/N(CCCCCCCCCCN2CCN(Cc3ccc(Cl)nc3)/C2=N/[N+](=O)[O-])CCN1Cc1ccc(Cl)nc1

Standard InChI:  InChI=1S/C28H38Cl2N10O4/c29-25-11-9-23(19-31-25)21-37-17-15-35(27(37)33-39(41)42)13-7-5-3-1-2-4-6-8-14-36-16-18-38(28(36)34-40(43)44)22-24-10-12-26(30)32-20-24/h9-12,19-20H,1-8,13-18,21-22H2/b33-27-,34-28+

Standard InChI Key:  BAGKOBAZPHKDPG-DENOHBPFSA-N

Molfile:  

     RDKit          2D

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 30 26  1  0
 27 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 28 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44  1  1  0
M  CHG  4   7   1   9  -1  32   1  34  -1
M  END

Alternative Forms

1. Parent:

   

   ALA2288385

   (NZ)-N-[1-[(6-chloropyridin-3-yl)methyl]-3-[10-[(2E)-3-[(6-chloropyridin-3-yl)methyl]-2-nitroiminoimidazolidin-1-yl]decyl]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: 649.58

Molecular Weight (Monoisotopic): 648.2455

AlogP: 4.94

#Rotatable Bonds: 17

Polar Surface Area: 149.74

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 0.21

CX LogP: 4.66

CX LogD: 4.66

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.10

Np Likeness Score: -0.55

References

1. Kagabu S.  (2008)  Pharmacophore of neonicotinoid insecticides,  33  (1): [10.1584/jpestics.R07-05]

Source

Source(1):

• Scientific Literature