ID: ALA227934

Max Phase: Unknown

Molecular Formula: C21H22N2O2

Molecular Weight: 334.42

Molecule Type: Small molecule

Representations

Synonyms (4): Strychnidin-10-one | Strychnine | Strychninum | NSC-5365
Synonyms from Alternative Forms(4):

Canonical SMILES:  O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46

Standard InChI:  InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1

Standard InChI Key:  QMGVPVSNSZLJIA-FVWCLLPLSA-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: 334.42

Molecular Weight (Monoisotopic): 334.1681

AlogP: 2.09

#Rotatable Bonds: 0

Polar Surface Area: 32.78

Molecular Species: BASE

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.27

CX LogP: 0.93

CX LogD: -0.94

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.68

Np Likeness Score: 3.05

References

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Source

Source(7):

• Scientific Literature
• PubChem BioAssays
• USP Dictionary of USAN and International Drug Names
• DrugMatrix
• Patent Bioactivity Data
• EUbOPEN Chemogenomic Library
• IMI-CARE SARS-CoV-2 Data