SID26756789

ID: ALA388727

Chembl Id: CHEMBL388727

PubChem CID: 927704

Max Phase: Preclinical

Molecular Formula: C15H20O3

Molecular Weight: 248.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CC/C=C(\C)CC[C@@H]12

Standard InChI:  InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13+,15+/m0/s1

Standard InChI Key:  KTEXNACQROZXEV-PVLRGYAZSA-N

Alternative Forms

1. Parent:

   

   ALA388727

   (1S,2R,4R,11S)-4,8-Dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

2. Alternative Forms:

   

   ALA388727

   (E)-but-2-enedioic acid;(1S,2R,4R,11S)-4,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

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: 248.32

Molecular Weight (Monoisotopic): 248.1412

AlogP: 2.76

#Rotatable Bonds: 0

Polar Surface Area: 38.83

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: 3.07

CX LogD: 3.07

Aromatic Rings: 0

Heavy Atoms: 18

QED Weighted: 0.29

Np Likeness Score: 3.93

References

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Source

Source(4):

• Scientific Literature
• PubChem BioAssays
• SARS-CoV-2 Screening Data 2020-21
• Fraunhofer HDAC6