4-((2,4-dihydroxybenzoyl)oxy)-2-hydroxy-6-pentylbenzoic acid

ID: ALA3134418

Chembl Id: CHEMBL3134418

PubChem CID: 76318541

Max Phase: Preclinical

Molecular Formula: C19H20O7

Molecular Weight: 360.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCc1cc(OC(=O)c2ccc(O)cc2O)cc(O)c1C(=O)O

Standard InChI:  InChI=1S/C19H20O7/c1-2-3-4-5-11-8-13(10-16(22)17(11)18(23)24)26-19(25)14-7-6-12(20)9-15(14)21/h6-10,20-22H,2-5H2,1H3,(H,23,24)

Standard InChI Key:  TXPYGGOFOZOYOX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3134418

   4-(2,4-Dihydroxybenzoyl)oxy-2-hydroxy-6-pentylbenzoic acid

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

Calculated Properties

Molecular Weight: 360.36

Molecular Weight (Monoisotopic): 360.1209

AlogP: 3.45

#Rotatable Bonds: 7

Polar Surface Area: 124.29

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.80

CX Basic pKa: ┄

CX LogP: 5.97

CX LogD: 2.45

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.34

Np Likeness Score: 0.77

References

1. Lin H, Annamalai T, Bansod P, Tse-Dinh YC, Sun D..  (2013)  Synthesis and antibacterial evaluation of anziaic acid and analogues as topoisomerase I inhibitors.,  4  (12): [PMID:24363888] [10.1039/c3md00238a]

Source

Source(1):

• Scientific Literature