ID: ALA451044

Max Phase: Preclinical

Molecular Formula: C19H32O2

Molecular Weight: 292.46

Molecule Type: Small molecule

Representations

Synonyms (2): 5-Tridecyl Resorcinol | 6-Tridecylresorcylic Acid
Synonyms from Alternative Forms(2):

Canonical SMILES:  CCCCCCCCCCCCCc1cc(O)cc(O)c1

Standard InChI:  InChI=1S/C19H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-14-18(20)16-19(21)15-17/h14-16,20-21H,2-13H2,1H3

Standard InChI Key:  UXOGOSLLGMYCNL-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: 292.46

Molecular Weight (Monoisotopic): 292.2402

AlogP: 5.95

#Rotatable Bonds: 12

Polar Surface Area: 40.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.36

CX Basic pKa:

CX LogP: 7.21

CX LogD: 7.21

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.47

Np Likeness Score: 0.62

References

1. Lee JS, Cho YS, Park EJ, Kim J, Oh WK, Lee HS, Ahn JS..  (1998)  Phospholipase Cgamma1 inhibitory principles from the sarcotestas of Ginkgo biloba.,  61  (7): [PMID:9677265] [10.1021/np970367q]

2. Shoji N, Umeyama A, Takemoto T, Kobayashi M, Ohizumi Y..  (1984)  Na+-K+-ATPase inhibitors from Lysimachia japonica.,  47  (3): [PMID:6090589] [10.1021/np50033a023]

3. Sisa M,Dvorakova M,Temml V,Jarosova V,Vanek T,Landa P.  (2020)  Synthesis, inhibitory activity and in silico docking of dual COX/5-LOX inhibitors with quinone and resorcinol core.,  204  [PMID:32738413] [10.1016/j.ejmech.2020.112620]

Source

Source(1):

• Scientific Literature