ID: ALA4100203

Max Phase: Preclinical

Molecular Formula: C16H16O3

Molecular Weight: 256.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1ccc(/C=C/c2cc(OC)cc(=O)o2)cc1

Standard InChI:  InChI=1S/C16H16O3/c1-3-12-4-6-13(7-5-12)8-9-14-10-15(18-2)11-16(17)19-14/h4-11H,3H2,1-2H3/b9-8+

Standard InChI Key:  LMRRGBQMWMMOLF-CMDGGOBGSA-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: 256.30

Molecular Weight (Monoisotopic): 256.1099

AlogP: 3.38

#Rotatable Bonds: 4

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: 3.60

CX LogD: 3.60

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.84

Np Likeness Score: 0.38

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