2-[(1-chloro-3,4-dihydronaphthalen-2-yl)methylene]hydrazinecarboximidamide

ID: ALA448651

Chembl Id: CHEMBL448651

Cas Number: 1358802-70-6

PubChem CID: 44593529

Max Phase: Preclinical

Molecular Formula: C12H13ClN4

Molecular Weight: 248.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C(N)N/N=C/C1=C(Cl)c2ccccc2CC1

Standard InChI:  InChI=1S/C12H13ClN4/c13-11-9(7-16-17-12(14)15)6-5-8-3-1-2-4-10(8)11/h1-4,7H,5-6H2,(H4,14,15,17)/b16-7+

Standard InChI Key:  OOCGRYVVXPBNID-FRKPEAEDSA-N

Alternative Forms

1. Parent:

   

   ALA448651

   1-Chloro-3,4-dihydronaphthalene-2-carboxaldehyde guanylhydrazone

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: 248.72

Molecular Weight (Monoisotopic): 248.0829

AlogP: 2.05

#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: 8.05

CX LogP: 1.86

CX LogD: 1.13

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.43

Np Likeness Score: -0.55

References

1. Parent AA, Gunther JR, Katzenellenbogen JA..  (2008)  Blocking estrogen signaling after the hormone: pyrimidine-core inhibitors of estrogen receptor-coactivator binding.,  51  (20): [PMID:18785725] [10.1021/jm800698b]

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