ID: ALA4754581

Max Phase: Preclinical

Molecular Formula: C17H22O

Molecular Weight: 242.36

Molecule Type: Unknown

Representations

Canonical SMILES:  C=CCCCCC/C=C\CC#CC#CC(O)C=C

Standard InChI:  InChI=1S/C17H22O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h3-4,10-11,17-18H,1-2,5-9,12H2/b11-10-

Standard InChI Key:  JRLHSTVTOOELAF-KHPPLWFESA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 242.36

Molecular Weight (Monoisotopic): 242.1671

AlogP: 3.62

#Rotatable Bonds: 8

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.29

CX Basic pKa:

CX LogP: 5.15

CX LogD: 5.15

Aromatic Rings: 0

Heavy Atoms: 18

QED Weighted: 0.39

Np Likeness Score: 3.00

References

1. Grant CV,Cai S,Risinger AL,Liang H,O'Keefe BR,Doench JG,Cichewicz RH,Mooberry SL.  (2020)  CRISPR-Cas9 Genome-Wide Knockout Screen Identifies Mechanism of Selective Activity of Dehydrofalcarinol in Mesenchymal Stem-like Triple-Negative Breast Cancer Cells.,  83  (10.0): [PMID:33021790] [10.1021/acs.jnatprod.0c00642]

Source

Source(1):

• Scientific Literature