13-(cyclopent-2-enyl)tridecanoic acid

ID: ALA1649743

Cas Number: 502-30-7

PubChem CID: 72853

Max Phase: Preclinical

Molecular Formula: C18H32O2

Molecular Weight: 280.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CCCCCCCCCCCCC1C=CCC1

Standard InChI:  InChI=1S/C18H32O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h11,14,17H,1-10,12-13,15-16H2,(H,19,20)

Standard InChI Key:  XMVQWNRDPAAMJB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.1276  -13.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9543  -13.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117  -12.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5409  -12.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8744  -12.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231  -12.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6372  -12.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3511  -12.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652  -12.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7792  -12.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4933  -12.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2073  -12.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9213  -12.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6354  -12.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3494  -12.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0634  -12.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7775  -12.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4915  -12.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2056  -12.6064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4897  -11.3702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
  5  1  1  0
 10 11  1  0
  1  2  2  0
 11 12  1  0
  3  6  1  0
 12 13  1  0
 13 14  1  0
  6  7  1  0
 14 15  1  0
  2  3  1  0
 15 16  1  0
  7  8  1  0
 16 17  1  0
  3  4  1  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 18 20  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1649743

   13-(Cyclopent-2-enyl)tridecanoic acid

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: 280.45

Molecular Weight (Monoisotopic): 280.2402

AlogP: 5.72

#Rotatable Bonds: 13

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.95

CX Basic pKa: ┄

CX LogP: 6.16

CX LogD: 3.75

Aromatic Rings: ┄

Heavy Atoms: 20

QED Weighted: 0.35

Np Likeness Score: 1.13

References

1. Lefas G, Chaconas G..  (2009)  High-throughput screening identifies three inhibitor classes of the telomere resolvase from the lyme disease spirochete.,  53  (10): [PMID:19596868] [10.1128/aac.00529-09]

2. Stevens M, Abdeen S, Salim N, Ray AM, Washburn A, Chitre S, Sivinski J, Park Y, Hoang QQ, Chapman E, Johnson SM..  (2019)  HSP60/10 chaperonin systems are inhibited by a variety of approved drugs, natural products, and known bioactive molecules.,  29  (9): [PMID:30852084] [10.1016/j.bmcl.2019.02.028]

Source

Source(1):

• Scientific Literature