1-(1,1,1,Trifluoromethyl)-3,4-dihydronaphthalene-2-carboxaldehyde guanylhydrazone

ID: ALA458495

Chembl Id: CHEMBL458495

PubChem CID: 44588451

Max Phase: Preclinical

Molecular Formula: C13H13F3N4

Molecular Weight: 282.27

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C13H13F3N4/c14-13(15,16)11-9(7-19-20-12(17)18)6-5-8-3-1-2-4-10(8)11/h1-4,7H,5-6H2,(H4,17,18,20)/b19-7+

Standard InChI Key:  QKXZJJXCYLGEGH-FBCYGCLPSA-N

Alternative Forms

1. Parent:

   

   ALA458495

   1-(1,1,1,-Trifluoromethyl)-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: 282.27

Molecular Weight (Monoisotopic): 282.1092

AlogP: 2.42

#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: 8.14

CX LogP: 2.37

CX LogD: 1.57

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.44

Np Likeness Score: -0.67

References

1. 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