ID: ALA3272443
Chembl Id: CHEMBL3272443
PubChem CID: 90677521
Max Phase: Preclinical
Molecular Formula: C10H14ClNO
Molecular Weight: 163.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.NCC(O)C1=C/C=C\C=C/C=C\1
Standard InChI: InChI=1S/C10H13NO.ClH/c11-8-10(12)9-6-4-2-1-3-5-7-9;/h1-7,10,12H,8,11H2;1H/b2-1-,3-1-,4-2-,5-3-,6-4-,7-5-,9-6+,9-7+;
Standard InChI Key: YPNLMZUZJLEAIF-QZDSOCKXSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 163.22 | Molecular Weight (Monoisotopic): 163.0997 | AlogP: 0.91 | #Rotatable Bonds: 2 |
| Polar Surface Area: 46.25 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.52 | CX LogP: 0.33 | CX LogD: -1.74 |
| Aromatic Rings: ┄ | Heavy Atoms: 12 | QED Weighted: 0.64 | Np Likeness Score: 1.23 |
| 1. Grunewald GL, Grindel JM, Patil PN, Salman KN.. (1976) Importance of the aromatic ring in adrenergic amines. 2. Synthesis and adrenergic activity of some nonaromatic six- and eight-membered ring analogs of beta-phenylethanolamine., 19 (1): [PMID:1534] [10.1021/jm00223a003] |
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