(Z)-4-(4-(Carboxymethyl)phenoxy)-2-methylbut-2-enoic acid

ID: ALA4859690

Chembl Id: CHEMBL4859690

PubChem CID: 164614265

Max Phase: Preclinical

Molecular Formula: C13H14O5

Molecular Weight: 250.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C/C(=C/COc1ccc(CC(=O)O)cc1)C(=O)O

Standard InChI:  InChI=1S/C13H14O5/c1-9(13(16)17)6-7-18-11-4-2-10(3-5-11)8-12(14)15/h2-6H,7-8H2,1H3,(H,14,15)(H,16,17)/b9-6-

Standard InChI Key:  GGOHQKPGKPTFRJ-TWGQIWQCSA-N

Alternative Forms

1. Parent:

   

   ALA4859690

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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: 250.25

Molecular Weight (Monoisotopic): 250.0841

AlogP: 1.72

#Rotatable Bonds: 6

Polar Surface Area: 83.83

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.77

CX Basic pKa: ┄

CX LogP: 2.01

CX LogD: -4.23

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.75

Np Likeness Score: 0.82

References

1. Zaman KAU, Park JH, DeVine L, Hu Z, Wu X, Kim HS, Cao S..  (2021)  Secondary Metabolites from the Leather Coral-Derived Fungal Strain Xylaria sp. FM1005 and Their Glycoprotein IIb/IIIa Inhibitory Activity.,  84  (2.0): [PMID:33491454] [10.1021/acs.jnatprod.0c01330]

Source

Source(1):

• Scientific Literature