1-Chloro-7-methoxy-3,4-dihydronaphthalene-2-carboxaldehyde guanylhydrazone

ID: ALA456179

Chembl Id: CHEMBL456179

PubChem CID: 44588409

Max Phase: Preclinical

Molecular Formula: C13H15ClN4O

Molecular Weight: 278.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)C(Cl)=C(/C=N/NC(=N)N)CC2

Standard InChI:  InChI=1S/C13H15ClN4O/c1-19-10-5-4-8-2-3-9(7-17-18-13(15)16)12(14)11(8)6-10/h4-7H,2-3H2,1H3,(H4,15,16,18)/b17-7+

Standard InChI Key:  WVFYFBFQAAFKRL-REZTVBANSA-N

Alternative Forms

1. Parent:

   

   ALA456179

   1-Chloro-7-methoxy-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: 278.74

Molecular Weight (Monoisotopic): 278.0934

AlogP: 2.06

#Rotatable Bonds: 3

Polar Surface Area: 83.49

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.81

CX LogP: 1.70

CX LogD: 1.15

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.45

Np Likeness Score: -0.46

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