ID: ALA4589356

Max Phase: Preclinical

Molecular Formula: C18H26O3

Molecular Weight: 290.40

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCC/C=C\CCCCCc1cccc(O)c1C(=O)O

Standard InChI:  InChI=1S/C18H26O3/c1-2-3-4-5-6-7-8-9-10-12-15-13-11-14-16(19)17(15)18(20)21/h5-6,11,13-14,19H,2-4,7-10,12H2,1H3,(H,20,21)/b6-5-

Standard InChI Key:  LHXUWPZWLQCBNI-WAYWQWQTSA-N

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

Properties

Molecular Weight: 290.40

Molecular Weight (Monoisotopic): 290.1882

AlogP: 4.94

#Rotatable Bonds: 10

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: 6.57

CX LogD: 3.07

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.47

Np Likeness Score: 1.17

References

1. 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