Marliolide

ID: ALA2059294

Chembl Id: CHEMBL2059294

PubChem CID: 12311312

Max Phase: Preclinical

Molecular Formula: C19H34O3

Molecular Weight: 310.48

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Marliolide | Marliolide|CHEMBL2059294

Canonical SMILES:  CCCCCCCCCCCCC/C=C1/C(=O)O[C@H](C)[C@@H]1O

Standard InChI:  InChI=1S/C19H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-18(20)16(2)22-19(17)21/h15-16,18,20H,3-14H2,1-2H3/b17-15+/t16-,18+/m1/s1

Standard InChI Key:  KBHLNNQHHPFDSG-VTGIHGMASA-N

Alternative Forms

1. Parent:

   

   ALA2059294

   MARLIOLIDE

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

Calculated Properties

Molecular Weight: 310.48

Molecular Weight (Monoisotopic): 310.2508

AlogP: 4.92

#Rotatable Bonds: 12

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.31

CX Basic pKa: ┄

CX LogP: 6.05

CX LogD: 6.05

Aromatic Rings: ┄

Heavy Atoms: 22

QED Weighted: 0.32

Np Likeness Score: 1.58

References

1. Yu MS, Lee J, Lee JM, Kim Y, Chin YW, Jee JG, Keum YS, Jeong YJ..  (2012)  Identification of myricetin and scutellarein as novel chemical inhibitors of the SARS coronavirus helicase, nsP13.,  22  (12): [PMID:22578462] [10.1016/j.bmcl.2012.04.081]

2. Kang JS, Chin YW, Lee K, Kim YW, Choi BY, Keum YS..  (2014)  Identification of 4'-O-β-D-glucosyl-5-O-methylvisamminol as a novel epigenetic suppressor of histone H3 phosphorylation at Ser10 and its interaction with 14-3-3ε.,  24  (19): [PMID:25205188] [10.1016/j.bmcl.2014.07.005]

3. Kim HJ, Fei X, Cho SC, Choi BY, Ahn HC, Lee K, Seo SY, Keum YS..  (2015)  Discovery of α-mangostin as a novel competitive inhibitor against mutant isocitrate dehydrogenase-1.,  25  (23): [PMID:26508549] [10.1016/j.bmcl.2015.10.034]

Source

Source(1):

• Scientific Literature