ID: ALA56564

Max Phase: Approved

Molecular Formula: C17H20N2O2

Molecular Weight: 284.36

Molecule Type: Small molecule

Representations

Synonyms (9): Novaban | Tropisetron | Tropisetron (as hydrochloride) | Tropisetron hcl | Tropisetron hydrochloride | Tropisetron monohydrochloride | ICS-205-930 | NSC-759842 | SDZ-ICS-930
Synonyms from Alternative Forms(9):

Trade Names(1): Navoban

Canonical SMILES:  CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1c[nH]c3ccccc13)C2

Standard InChI:  InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13+

Standard InChI Key:  ZNRGQMMCGHDTEI-ITGUQSILSA-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: Yes

Availability: No

Prodrug: No

Properties

Molecular Weight: 284.36

Molecular Weight (Monoisotopic): 284.1525

AlogP: 2.95

#Rotatable Bonds: 2

Polar Surface Area: 45.33

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.18

CX Basic pKa: 9.34

CX LogP: 2.63

CX LogD: 0.70

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.86

Np Likeness Score: 0.37

References

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Source

Source(9):

• Scientific Literature
• PubChem BioAssays
• Clinical Candidates
• USP Dictionary of USAN and International Drug Names
• DrugMatrix
• WHO Anatomical Therapeutic Chemical Classification
• British National Formulary
• SARS-CoV-2 Screening Data 2020-21
• IMI-CARE SARS-CoV-2 Data