AMITRIPTYLINOXIDE

ID: ALA627

Max Phase: Phase

Molecular Formula: C20H23NO

Molecular Weight: 293.41

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: C[N+](C)([O-])CCC=C1c2ccccc2CCc2ccccc21

Standard InChI: InChI=1S/C20H23NO/c1-21(2,22)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3

Standard InChI Key: ZPMKQFOGINQDAM-UHFFFAOYSA-N

Associated Targets(Human)

Cytochrome P450 2C19 29246 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Cytochrome P450 3A4 53859 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Cytochrome P450 2C9 32119 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Cytochrome P450 1A2 26471 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Cytochrome P450 2D6 33882 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Tyrosine-protein kinase receptor RET 6732 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mitochondrial amidoxime reducing component 2 38 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mitochondrial amidoxime-reducing component 1 51 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	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

Natural Product: No

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: 293.41	Molecular Weight (Monoisotopic): 293.1780	AlogP: 4.18	#Rotatable Bonds: 3
Polar Surface Area: 23.06	Molecular Species: NEUTRAL	HBA: 1	HBD: 0
#RO5 Violations: 0	HBA (Lipinski): 2	HBD (Lipinski): 0	#RO5 Violations (Lipinski): 0
CX Acidic pKa:	CX Basic pKa: 4.43	CX LogP: 3.69	CX LogD: 3.69
Aromatic Rings: 2	Heavy Atoms: 22	QED Weighted: 0.61	Np Likeness Score: 0.45

References

1. Lombardo F, Obach RS, Shalaeva MY, Gao F.. (2004) Prediction of human volume of distribution values for neutral and basic drugs. 2. Extended data set and leave-class-out statistics., 47 (5): [PMID:14971904] [10.1021/jm030408h]
2. PubChem BioAssay data set,
3. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date,
4. Drug metabolism data,
5. (2014) Pharmaceutical compositions comprising RET inhibitors and methods for the treatment of cancer,
6. Unpublished dataset,
7. Indorf P, Kubitza C, Scheidig AJ, Kunze T, Clement B.. (2020) Drug Metabolism by the Mitochondrial Amidoxime Reducing Component (mARC): Rapid Assay and Identification of New Substrates., 63 (12): [PMID:31790578] [10.1021/acs.jmedchem.9b01483]