| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4789060
Max Phase: Preclinical
Molecular Formula: C23H28N8O6S
Molecular Weight: 544.59
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCNC(=O)C2Cc3ccc([N+](=O)[O-])cc3CN2)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C23H28N8O6S/c24-20-17-21(28-10-27-20)30(11-29-17)23-19(33)18(32)16(37-23)9-38-5-1-4-25-22(34)15-7-12-2-3-14(31(35)36)6-13(12)8-26-15/h2-3,6,10-11,15-16,18-19,23,26,32-33H,1,4-5,7-9H2,(H,25,34)(H2,24,27,28)/t15?,16-,18-,19-,23-/m1/s1
Standard InChI Key: UPRXYLMCECRARE-RRBMSBAWSA-N
Associated Targets(Human)
PNMT Tchem Phenylethanolamine N-methyltransferase (540 Activities)
Associated Targets(non-human)
Adra2a Alpha-2a adrenergic receptor (204 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
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 |
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Properties
| Molecular Weight: 544.59 | Molecular Weight (Monoisotopic): 544.1853 | AlogP: -0.11 | #Rotatable Bonds: 9 |
| Polar Surface Area: 203.58 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.47 | CX Basic pKa: 7.08 | CX LogP: -0.21 | CX LogD: -0.38 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.14 | Np Likeness Score: -0.12 |
References
| 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] |
Source
Source(1):