ID: ALA2448182

Max Phase: Preclinical

Molecular Formula: C17H23NO4

Molecular Weight: 305.37

Molecule Type: Unknown

Representations

Canonical SMILES:  NCC1CCC(C(=O)Oc2ccc(CCC(=O)O)cc2)CC1

Standard InChI:  InChI=1S/C17H23NO4/c18-11-13-1-6-14(7-2-13)17(21)22-15-8-3-12(4-9-15)5-10-16(19)20/h3-4,8-9,13-14H,1-2,5-7,10-11,18H2,(H,19,20)

Standard InChI Key:  FHRSHSOEWXUORL-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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

Properties

Molecular Weight: 305.37

Molecular Weight (Monoisotopic): 305.1627

AlogP: 2.37

#Rotatable Bonds: 6

Polar Surface Area: 89.62

Molecular Species: ZWITTERION

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.50

CX Basic pKa: 10.22

CX LogP: 0.33

CX LogD: 0.33

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.62

Np Likeness Score: -0.15

References

1. PubChem BioAssay data set, 

2. Ellen Van Damme.  (2021)  Screening of ~5500 FDA-approved drugs and clinical candidates for anti-SARS-CoV-2 activity,  [10.6019/CHEMBL4651402]

3. Yokoyama T, Kashihara M, Mizuguchi M..  (2021)  Repositioning of the Anthelmintic Drugs Bithionol and Triclabendazole as Transthyretin Amyloidogenesis Inhibitors.,  64  (19.0): [PMID:34547896] [10.1021/acs.jmedchem.1c00823]

Source

Source(3):

• Scientific Literature
• PubChem BioAssays
• IMI-CARE SARS-CoV-2 Data