CATHINE

ID: ALA1412041

Max Phase: Phase

Molecular Formula: C9H13NO

Molecular Weight: 151.21

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: C[C@H](N)[C@@H](O)c1ccccc1

Standard InChI: InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9+/m0/s1

Standard InChI Key: DLNKOYKMWOXYQA-IONNQARKSA-N

Associated Targets(Human)

Prelamin-A/C 36751 Activities

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

Hypoxia-inducible factor 1 alpha 6027 Activities

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

Histone acetyltransferase GCN5 14285 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 2D6 33882 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 2C19 29246 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

Whole blood 398 Activities

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

Associated Targets(non-human)

Phenylethanolamine N-methyltransferase 752 Activities

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

Ferritin light chain 43324 Activities

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

Rattus norvegicus 775804 Activities

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

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

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: 151.21	Molecular Weight (Monoisotopic): 151.0997	AlogP: 1.07	#Rotatable Bonds: 2
Polar Surface Area: 46.25	Molecular Species: BASE	HBA: 2	HBD: 2
#RO5 Violations: 0	HBA (Lipinski): 2	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 13.90	CX Basic pKa: 9.37	CX LogP: 0.89	CX LogD: -1.05
Aromatic Rings: 1	Heavy Atoms: 11	QED Weighted: 0.66	Np Likeness Score: 0.57

References

1. Grunewald GL, Ye QH.. (1988) Stereochemical aspects of phenylethanolamine analogues as substrates of phenylethanolamine N-methyltransferase., 31 (10): [PMID:3172133] [10.1021/jm00118a021]
2. PubChem BioAssay data set,
3. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date,
4. Noorizadeh H, Noorizadeh M, Farmany A. (2012) Advanced QSRR models of toxicological screening of basic drugs in whole blood by UPLC-TOFMS, 21 (12): [10.1007/s00044-012-9977-1]
5. Settimo L, Bellman K, Knegtel RM.. (2013) Comparison of the accuracy of experimental and predicted pKa values of basic and acidic compounds., [PMID:24249037] [10.1007/s11095-013-1232-z]
6. WHO Anatomical Therapeutic Chemical Classification,
7. Glennon RA.. (2017) The 2014 Philip S. Portoghese Medicinal Chemistry Lectureship: The "Phenylalkylaminome" with a Focus on Selected Drugs of Abuse., 60 (7): [PMID:28244748] [10.1021/acs.jmedchem.7b00085]