ID: ALA1784991

Max Phase: Preclinical

Molecular Formula: C16H24O3

Molecular Weight: 264.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCc1cccc(O)c1C(=O)O

Standard InChI:  InChI=1S/C16H24O3/c1-2-3-4-5-6-7-8-10-13-11-9-12-14(17)15(13)16(18)19/h9,11-12,17H,2-8,10H2,1H3,(H,18,19)

Standard InChI Key:  XIWIZLRSXVMDLX-UHFFFAOYSA-N

Molecule Features

Natural Product: No

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: 264.36

Molecular Weight (Monoisotopic): 264.1725

AlogP: 4.38

#Rotatable Bonds: 9

Polar Surface Area: 57.53

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.64

CX Basic pKa:

CX LogP: 6.05

CX LogD: 2.54

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.65

Np Likeness Score: 0.67

References

1. Pereira JM, Severino RP, Vieira PC, Fernandes JB, da Silva MF, Zottis A, Andricopulo AD, Oliva G, Corrêa AG..  (2008)  Anacardic acid derivatives as inhibitors of glyceraldehyde-3-phosphate dehydrogenase from Trypanosoma cruzi.,  16  (19): [PMID:18789702] [10.1016/j.bmc.2008.08.057]

2. Gény C, Rivière G, Bignon J, Birlirakis N, Guittet E, Awang K, Litaudon M, Roussi F, Dumontet V..  (2016)  Anacardic Acids from Knema hookeriana as Modulators of Bcl-xL/Bak and Mcl-1/Bid Interactions.,  79  (4): [PMID:27008174] [10.1021/acs.jnatprod.5b00915]

Source

Source(1):

• Scientific Literature