2-Methoxy-5-[(Z)-2-(1,2,3,4-tetrahydro-1,1,4,4-tetramethylnaphthalen-6-yl)-ethenyl]-phenol

ID: ALA512217

Chembl Id: CHEMBL512217

PubChem CID: 25131511

Max Phase: Preclinical

Molecular Formula: C23H28O2

Molecular Weight: 336.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C\c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1O

Standard InChI:  InChI=1S/C23H28O2/c1-22(2)12-13-23(3,4)19-14-16(8-10-18(19)22)6-7-17-9-11-21(25-5)20(24)15-17/h6-11,14-15,24H,12-13H2,1-5H3/b7-6-

Standard InChI Key:  YZTXSMZTLAYHIX-SREVYHEPSA-N

Alternative Forms

1. Parent:

   

   ALA512217

   2-methoxy-5-[(Z)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenol

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: 336.48

Molecular Weight (Monoisotopic): 336.2089

AlogP: 5.92

#Rotatable Bonds: 3

Polar Surface Area: 29.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.84

CX Basic pKa: ┄

CX LogP: 6.48

CX LogD: 6.48

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.70

Np Likeness Score: 0.74

References

1. Simoni D, Romagnoli R, Baruchello R, Rondanin R, Grisolia G, Eleopra M, Rizzi M, Tolomeo M, Giannini G, Alloatti D, Castorina M, Marcellini M, Pisano C..  (2008)  Novel A-ring and B-ring modified combretastatin A-4 (CA-4) analogues endowed with interesting cytotoxic activity.,  51  (19): [PMID:18783207] [10.1021/jm8005004]

Source

Source(1):

• Scientific Literature