ID: ALA1093989

Max Phase: Preclinical

Molecular Formula: C21H22O3

Molecular Weight: 322.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOc1ccc(/C=C/C(=O)/C=C/c2ccc(OCC)cc2)cc1

Standard InChI:  InChI=1S/C21H22O3/c1-3-23-20-13-7-17(8-14-20)5-11-19(22)12-6-18-9-15-21(16-10-18)24-4-2/h5-16H,3-4H2,1-2H3/b11-5+,12-6+

Standard InChI Key:  HNLBEOUOQMIQHF-YDWXAUTNSA-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: 322.40

Molecular Weight (Monoisotopic): 322.1569

AlogP: 4.78

#Rotatable Bonds: 8

Polar Surface Area: 35.53

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: 5.22

CX LogD: 5.22

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.66

Np Likeness Score: -0.09

References

1. Hu GX, Liang G, Chu Y, Li X, Lian QQ, Lin H, He Y, Huang Y, Hardy DO, Ge RS..  (2010)  Curcumin derivatives inhibit testicular 17beta-hydroxysteroid dehydrogenase 3.,  20  (8): [PMID:20346654] [10.1016/j.bmcl.2010.02.089]

2. Lin H, Hu GX, Guo J, Ge Y, Liang G, Lian QQ, Chu Y, Yuan X, Huang P, Ge RS..  (2013)  Mono-carbonyl curcumin analogues as 11β-hydroxysteroid dehydrogenase 1 inhibitors.,  23  (15): [PMID:23800686] [10.1016/j.bmcl.2013.05.080]

Source

Source(1):

• Scientific Literature