| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1161509
Max Phase: Preclinical
Molecular Formula: C11H18N2O
Molecular Weight: 194.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCCOc1ccc(CCN)cc1
Standard InChI: InChI=1S/C11H18N2O/c12-7-1-9-14-11-4-2-10(3-5-11)6-8-13/h2-5H,1,6-9,12-13H2
Standard InChI Key: TYAWHNFBSRSINB-UHFFFAOYSA-N
Associated Targets(Human)
NCI-H460 60772 Activities
MCF7 126967 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
SF-268 49410 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Amphibalanus amphitrite 109 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 194.28 | Molecular Weight (Monoisotopic): 194.1419 | AlogP: 0.92 | #Rotatable Bonds: 6 |
| Polar Surface Area: 61.27 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.18 | CX LogP: 0.49 | CX LogD: -4.25 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.66 | Np Likeness Score: -0.05 |
References
| 1. Schoenfeld RC, Conova S, Rittschof D, Ganem B.. (2002) Cytotoxic, antifouling bromotyramines: a synthetic study on simple marine natural products and Their analogues., 12 (5): [PMID:11859011] [10.1016/s0960-894x(02)00022-7] |
Source
Source(1):