ID: ALA4749860
Chembl Id: CHEMBL4749860
Cas Number: 147557-04-8
PubChem CID: 11041026
Max Phase: Preclinical
Molecular Formula: C10H14N2
Molecular Weight: 162.24
Molecule Type: Unknown
Associated Items:
Canonical SMILES: NCC1Cc2ccccc2CN1
Standard InChI: InChI=1S/C10H14N2/c11-6-10-5-8-3-1-2-4-9(8)7-12-10/h1-4,10,12H,5-7,11H2
Standard InChI Key: QQDYNQIMTRERLH-UHFFFAOYSA-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: Unknown | 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 162.24 | Molecular Weight (Monoisotopic): 162.1157 | AlogP: 0.66 | #Rotatable Bonds: 1 |
| Polar Surface Area: 38.05 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.35 | CX LogP: 0.83 | CX LogD: -1.14 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.64 | Np Likeness Score: 0.69 |
| 1. Lu J,Bart AG,Wu Q,Criscione KR,McLeish MJ,Scott EE,Grunewald GL. (2020) Structure-Based Drug Design of Bisubstrate Inhibitors of Phenylethanolamine N-Methyltransferase Possessing Low Nanomolar Affinity at Both Substrate Binding Domains., 63 (22): [PMID:33147410] [10.1021/acs.jmedchem.0c01475] |
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