ID: ALA1649743

Max Phase: Preclinical

Molecular Formula: C18H32O2

Molecular Weight: 280.45

Molecule Type: Small molecule

Representations

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

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

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: 0

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