ID: ALA2018420

Max Phase: Preclinical

Molecular Formula: C19H20O2

Molecular Weight: 280.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CCc1cc(-c2cccc(CC=C)c2O)ccc1OC

Standard InChI:  InChI=1S/C19H20O2/c1-4-7-14-9-6-10-17(19(14)20)15-11-12-18(21-3)16(13-15)8-5-2/h4-6,9-13,20H,1-2,7-8H2,3H3

Standard InChI Key:  XQXUEODOWIGMGS-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: 280.37

Molecular Weight (Monoisotopic): 280.1463

AlogP: 4.52

#Rotatable Bonds: 6

Polar Surface Area: 29.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.06

CX Basic pKa:

CX LogP: 5.36

CX LogD: 5.35

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.79

Np Likeness Score: 0.49

References

1. Lin JM, Prakasha Gowda AS, Sharma AK, Amin S..  (2012)  In vitro growth inhibition of human cancer cells by novel honokiol analogs.,  20  (10): [PMID:22533983] [10.1016/j.bmc.2012.03.062]

2. Lin D, Yan Z, Chen A, Ye J, Hu A, Liu J, Peng J, Wu X..  (2019)  Anti-proliferative activity and structure-activity relationship of honokiol derivatives.,  27  (16): [PMID:31278004] [10.1016/j.bmc.2019.06.042]

Source

Source(1):

• Scientific Literature