heptadeca-1,9,16-trien-4,6-diyn-3-ol

ID: ALA4754581

PubChem CID: 5316447

Max Phase: Preclinical

Molecular Formula: C17H22O

Molecular Weight: 242.36

Molecule Type: Unknown

Names and Identifiers

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

Molfile:  

 
     RDKit          2D

 18 17  0  0  0  0  0  0  0  0999 V2000
   12.7710   -2.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4855   -1.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0565   -1.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0565   -1.0084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3420   -2.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6251   -2.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9083   -3.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1876   -3.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4680   -3.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7587   -3.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0392   -3.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0289   -4.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3094   -5.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001   -4.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8806   -5.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1712   -4.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517   -5.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424   -4.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4754581

   (9Z)-heptadeca-1,9,16-trien-4,6-diyn-3-ol

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

Calculated 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: ┄

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.29

CX Basic pKa: ┄

CX LogP: 5.15

CX LogD: 5.15

Aromatic Rings: ┄

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