ID: ALA4636364

Max Phase: Preclinical

Molecular Formula: C25H24O2

Molecular Weight: 356.47

Molecule Type: Unknown

Representations

Canonical SMILES:  C=CCc1ccc(O)c(-c2ccc(OCc3ccccc3)c(CC=C)c2)c1

Standard InChI:  InChI=1S/C25H24O2/c1-3-8-19-12-14-24(26)23(16-19)21-13-15-25(22(17-21)9-4-2)27-18-20-10-6-5-7-11-20/h3-7,10-17,26H,1-2,8-9,18H2

Standard InChI Key:  SYJMCHDMZSPKHR-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 356.47

Molecular Weight (Monoisotopic): 356.1776

AlogP: 6.10

#Rotatable Bonds: 8

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: 9.23

CX Basic pKa:

CX LogP: 7.08

CX LogD: 7.07

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.49

Np Likeness Score: 0.33

References

1. Zhu M, Li B, Ma H, Huang X, Wang H, Dai Y, Li Y, Li HM, Wu CZ..  (2020)  Synthesis and in vitro antitumor evaluation of honokiol derivatives.,  30  (2): [PMID:31831382] [10.1016/j.bmcl.2019.126849]

Source

Source(1):

• Scientific Literature