ID: ALA3290284

Max Phase: Preclinical

Molecular Formula: C24H22O2

Molecular Weight: 342.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C2=C(c3ccccc3)CCCc3cc(O)ccc32)cc1

Standard InChI:  InChI=1S/C24H22O2/c1-26-21-13-10-18(11-14-21)24-22(17-6-3-2-4-7-17)9-5-8-19-16-20(25)12-15-23(19)24/h2-4,6-7,10-16,25H,5,8-9H2,1H3

Standard InChI Key:  JVAQWKFBYWPNEL-UHFFFAOYSA-N

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

Properties

Molecular Weight: 342.44

Molecular Weight (Monoisotopic): 342.1620

AlogP: 5.70

#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: 9.44

CX Basic pKa:

CX LogP: 6.08

CX LogD: 6.07

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.66

Np Likeness Score: 0.41

References

1. Maximov PY, Fernandes DJ, McDaniel RE, Myers CB, Curpan RF, Jordan VC..  (2014)  Influence of the length and positioning of the antiestrogenic side chain of endoxifen and 4-hydroxytamoxifen on gene activation and growth of estrogen receptor positive cancer cells.,  57  (11): [PMID:24805199] [10.1021/jm500569h]

Source

Source(1):

• Scientific Literature