ID: ALA4100349

Max Phase: Preclinical

Molecular Formula: C18H20O3

Molecular Weight: 284.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCc1ccc(/C=C/c2cc(OC)cc(=O)o2)cc1

Standard InChI:  InChI=1S/C18H20O3/c1-3-4-5-14-6-8-15(9-7-14)10-11-16-12-17(20-2)13-18(19)21-16/h6-13H,3-5H2,1-2H3/b11-10+

Standard InChI Key:  FMHOBDJYIVMCEQ-ZHACJKMWSA-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: 284.36

Molecular Weight (Monoisotopic): 284.1412

AlogP: 4.16

#Rotatable Bonds: 6

Polar Surface Area: 39.44

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.49

CX LogD: 4.49

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.80

Np Likeness Score: 0.55

References

1. Kumagai M, Nishikawa K, Mishima T, Yoshida I, Ide M, Koizumi K, Nakamura M, Morimoto Y..  (2017)  Synthesis of novel 5,6-dehydrokawain analogs as osteogenic inducers and their action mechanisms.,  27  (11): [PMID:28427810] [10.1016/j.bmcl.2017.04.016]

Source

Source(1):

• Scientific Literature