N''-[(1E)-1-naphthylmethylene]carbonohydrazonic diamide

ID: ALA33663

Chembl Id: CHEMBL33663

Cas Number: 6928-06-9

PubChem CID: 6364843

Max Phase: Preclinical

Molecular Formula: C12H12N4

Molecular Weight: 212.26

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 2-(1-Naphthalenylmethylene) Hydrazinecarboximidamide | CHEMBL33663|2-(1-Naphthalenylmethylene) Hydrazinecarboximidamide|6928-06-9|NSC65810|2-[(E)-naphthalen-1-ylmethylideneamino]guanidine|SCHEMBL17560810|SCHEMBL17560814|DTXSID40422848|BDBM50240439|NSC-65810|N''''-[(1E)-1-naphthylmethylene]carbonohydrazonic diamide

Canonical SMILES:  N=C(N)N/N=C/c1cccc2ccccc12

Standard InChI:  InChI=1S/C12H12N4/c13-12(14)16-15-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H,(H4,13,14,16)/b15-8+

Standard InChI Key:  NVHWNXLYJMDMAD-OVCLIPMQSA-N

Alternative Forms

1. Parent:

   

   ALA33663

   2-(1-Naphthalenylmethylene) Hydrazinecarboximidamide

2. Alternative Forms:

   

   ALA33663

   2-[(E)-naphthalen-1-ylmethylideneamino]guanidine;hydrochloride

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: 212.26

Molecular Weight (Monoisotopic): 212.1062

AlogP: 1.66

#Rotatable Bonds: 2

Polar Surface Area: 74.26

Molecular Species: NEUTRAL

HBA: 2

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.31

CX LogP: 1.96

CX LogD: 1.01

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.40

Np Likeness Score: -1.22

References

1. Pitzele BS, Moormann AE, Gullikson GW, Albin D, Bianchi RG, Palicharla P, Sanguinetti EL, Walters DE..  (1988)  Potential antisecretory antidiarrheals. 1. Alpha 2-adrenergic aromatic aminoguanidine hydrazones.,  31  (1): [PMID:2891854] [10.1021/jm00396a020]

2. LaFrate AL, Gunther JR, Carlson KE, Katzenellenbogen JA..  (2008)  Synthesis and biological evaluation of guanylhydrazone coactivator binding inhibitors for the estrogen receptor.,  16  (23): [PMID:18976929] [10.1016/j.bmc.2008.10.007]

Source

Source(1):

• Scientific Literature