9-phenyl-1-(2,4,6-trihydroxyphenyl)nonan-1-one

ID: ALA4172426

Chembl Id: CHEMBL4172426

Cas Number: 119736-95-7

PubChem CID: 14186891

Max Phase: Preclinical

Molecular Formula: C21H26O4

Molecular Weight: 342.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCCCCCCCc1ccccc1)c1c(O)cc(O)cc1O

Standard InChI:  InChI=1S/C21H26O4/c22-17-14-19(24)21(20(25)15-17)18(23)13-9-4-2-1-3-6-10-16-11-7-5-8-12-16/h5,7-8,11-12,14-15,22,24-25H,1-4,6,9-10,13H2

Standard InChI Key:  OOGZWXIAHJKVAH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4172426

   9-Phenyl-1-(2,4,6-trihydroxyphenyl)nonan-1-one

Molecule Features

Natural Product: Yes

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

Calculated Properties

Molecular Weight: 342.44

Molecular Weight (Monoisotopic): 342.1831

AlogP: 4.96

#Rotatable Bonds: 10

Polar Surface Area: 77.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.97

CX Basic pKa: ┄

CX LogP: 6.87

CX LogD: 6.76

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.42

Np Likeness Score: 0.58

References

1. Niu W, Wu P, Chen F, Wang J, Shang X, Xu C..  (2017)  Discovery of selective cystathionine β-synthase inhibitors by high-throughput screening with a fluorescent thiol probe.,  8  (1): [PMID:30108705] [10.1039/C6MD00493H]

Source

Source(1):

• Scientific Literature