ID: ALA2227775

Max Phase: Preclinical

Molecular Formula: C19H32O4

Molecular Weight: 324.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1C(=O)OC(CCCCCCCCCCCCC)C1C(=O)O

Standard InChI:  InChI=1S/C19H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(18(20)21)15(2)19(22)23-16/h16-17H,2-14H2,1H3,(H,20,21)

Standard InChI Key:  WZYZDHVPSZCEEP-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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

Properties

Molecular Weight: 324.46

Molecular Weight (Monoisotopic): 324.2301

AlogP: 4.87

#Rotatable Bonds: 13

Polar Surface Area: 63.60

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.24

CX Basic pKa:

CX LogP: 6.04

CX LogD: 3.04

Aromatic Rings: 0

Heavy Atoms: 23

QED Weighted: 0.30

Np Likeness Score: 1.19

References

1. Goel M, Dureja P, Rani A, Uniyal PL, Laatsch H..  (2011)  Isolation, characterization and antifungal activity of major constituents of the Himalayan lichen Parmelia reticulata Tayl.,  59  (6): [PMID:21351753] [10.1021/jf1049613]

2. Saquib M, Ansari MI, Johnson CR, Khatoon S, Kamil Hussain M, Coop A..  (2019)  Recent advances in the targeting of human DNA ligase I as a potential new strategy for cancer treatment.,  182  [PMID:31499361] [10.1016/j.ejmech.2019.111657]

Source

Source(1):

• Scientific Literature