ID: ALA1091612

Max Phase: Preclinical

Molecular Formula: C30H34O5

Molecular Weight: 474.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1/C(=C/c2ccc(OC3CCCOC3)cc2)CCC/C1=C\c1ccc(OC2CCCOC2)cc1

Standard InChI:  InChI=1S/C30H34O5/c31-30-24(18-22-8-12-26(13-9-22)34-28-6-2-16-32-20-28)4-1-5-25(30)19-23-10-14-27(15-11-23)35-29-7-3-17-33-21-29/h8-15,18-19,28-29H,1-7,16-17,20-21H2/b24-18+,25-19+

Standard InChI Key:  QKQUWZJQDQGQEH-SIHVKLMXSA-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: 474.60

Molecular Weight (Monoisotopic): 474.2406

AlogP: 6.02

#Rotatable Bonds: 6

Polar Surface Area: 53.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.12

CX LogD: 6.12

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.48

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]

Source

Source(1):

• Scientific Literature