ID: ALA4796664
Chembl Id: CHEMBL4796664
PubChem CID: 162674829
Max Phase: Preclinical
Molecular Formula: C25H35N7O3S
Molecular Weight: 513.67
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCCCNCC2Cc3ccccc3CN2)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C25H35N7O3S/c26-23-20-24(30-14-29-23)32(15-31-20)25-22(34)21(33)19(35-25)13-36-9-5-1-4-8-27-12-18-10-16-6-2-3-7-17(16)11-28-18/h2-3,6-7,14-15,18-19,21-22,25,27-28,33-34H,1,4-5,8-13H2,(H2,26,29,30)/t18?,19-,21-,22-,25-/m1/s1
Standard InChI Key: DNZAKRDQWRLVHH-NDIYSDBASA-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: 513.67 | Molecular Weight (Monoisotopic): 513.2522 | AlogP: 1.24 | #Rotatable Bonds: 11 |
| Polar Surface Area: 143.37 | Molecular Species: ZWITTERION | HBA: 11 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.01 | CX Basic pKa: 9.64 | CX LogP: 1.40 | CX LogD: -0.83 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.24 | Np Likeness Score: 0.58 |
| 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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