(E)-2-hydroxy-5-(undec-1-en-1-yl)benzoic acid

ID: ALA4781664

Chembl Id: CHEMBL4781664

PubChem CID: 162663920

Max Phase: Preclinical

Molecular Formula: C18H26O3

Molecular Weight: 290.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCC/C=C/c1ccc(O)c(C(=O)O)c1

Standard InChI:  InChI=1S/C18H26O3/c1-2-3-4-5-6-7-8-9-10-11-15-12-13-17(19)16(14-15)18(20)21/h10-14,19H,2-9H2,1H3,(H,20,21)/b11-10+

Standard InChI Key:  AEBXYCBTSTTXER-ZHACJKMWSA-N

Alternative Forms

1. Parent:

   

   ALA4781664

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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: 290.40

Molecular Weight (Monoisotopic): 290.1882

AlogP: 5.24

#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: 2.72

CX Basic pKa: ┄

CX LogP: 6.66

CX LogD: 3.16

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.58

Np Likeness Score: 0.91

References

1. Brackett CM,García-Casas A,Castillo-Lluva S,Blagg BSJ.  (2020)  Synthesis and Evaluation of Ginkgolic Acid Derivatives as SUMOylation Inhibitors.,  11  (11): [PMID:33214832] [10.1021/acsmedchemlett.0c00353]

Source

Source(1):

• Scientific Literature