Khookerianic acid C

ID: ALA4586537

Chembl Id: CHEMBL4586537

PubChem CID: 155567106

Max Phase: Preclinical

Molecular Formula: C21H26O3

Molecular Weight: 326.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1c(O)cccc1CCCCCCCCc1ccccc1

Standard InChI:  InChI=1S/C21H26O3/c22-19-16-10-15-18(20(19)21(23)24)14-9-4-2-1-3-6-11-17-12-7-5-8-13-17/h5,7-8,10,12-13,15-16,22H,1-4,6,9,11,14H2,(H,23,24)

Standard InChI Key:  JRRWQPDZHPMCRC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4586537

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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

Calculated Properties

Molecular Weight: 326.44

Molecular Weight (Monoisotopic): 326.1882

AlogP: 5.22

#Rotatable Bonds: 10

Polar Surface Area: 57.53

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.64

CX Basic pKa: ┄

CX LogP: 7.18

CX LogD: 3.68

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.59

Np Likeness Score: 0.43

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