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

ID: ALA456600

Chembl Id: CHEMBL456600

PubChem CID: 44588416

Max Phase: Preclinical

Molecular Formula: C13H16N4O

Molecular Weight: 244.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC1=C(/C=N/NC(=N)N)CCc2ccccc21

Standard InChI:  InChI=1S/C13H16N4O/c1-18-12-10(8-16-17-13(14)15)7-6-9-4-2-3-5-11(9)12/h2-5,8H,6-7H2,1H3,(H4,14,15,17)/b16-8+

Standard InChI Key:  HJRUQCVPHRPUOK-LZYBPNLTSA-N

Alternative Forms

1. Parent:

   

   ALA456600

   1-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: 244.30

Molecular Weight (Monoisotopic): 244.1324

AlogP: 1.46

#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: 8.15

CX LogP: 1.06

CX LogD: 0.25

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.43

Np Likeness Score: -0.15

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