N-(1-((6-chloropyridin-3-yl)methyl)-3-(3-fluoropropyl)imidazolidin-2-ylidene)nitramide

ID: ALA2229392

Chembl Id: CHEMBL2229392

PubChem CID: 76329557

Max Phase: Preclinical

Molecular Formula: C12H15ClFN5O2

Molecular Weight: 315.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])/N=C1\N(CCCF)CCN1Cc1ccc(Cl)nc1

Standard InChI:  InChI=1S/C12H15ClFN5O2/c13-11-3-2-10(8-15-11)9-18-7-6-17(5-1-4-14)12(18)16-19(20)21/h2-3,8H,1,4-7,9H2/b16-12+

Standard InChI Key:  DPGITGJBRQQXJK-FOWTUZBSSA-N

Alternative Forms

1. Parent:

   

   ALA2229392

   (NE)-N-[1-[(6-chloropyridin-3-yl)methyl]-3-(3-fluoropropyl)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: 315.74

Molecular Weight (Monoisotopic): 315.0898

AlogP: 1.76

#Rotatable Bonds: 6

Polar Surface Area: 74.87

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.06

CX LogD: 1.06

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.45

Np Likeness Score: -1.32

References

1. Ohno I, Tomizawa M, Durkin KA, Casida JE, Kagabu S..  (2009)  Neonicotinoid substituents forming a water bridge at the nicotinic acetylcholine receptor.,  57  (6): [PMID:19253973] [10.1021/jf803985r]

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

Source

Source(1):

• Scientific Literature