ID: ALA4749263
Chembl Id: CHEMBL4749263
PubChem CID: 162651072
Max Phase: Preclinical
Molecular Formula: C26H37N7O3S
Molecular Weight: 527.70
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCCCCNCC2Cc3ccccc3CN2)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C26H37N7O3S/c27-24-21-25(31-15-30-24)33(16-32-21)26-23(35)22(34)20(36-26)14-37-10-6-2-1-5-9-28-13-19-11-17-7-3-4-8-18(17)12-29-19/h3-4,7-8,15-16,19-20,22-23,26,28-29,34-35H,1-2,5-6,9-14H2,(H2,27,30,31)/t19?,20-,22-,23-,26-/m1/s1
Standard InChI Key: FWBULGFXPCEZCW-RLOJTGAKSA-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: 527.70 | Molecular Weight (Monoisotopic): 527.2679 | AlogP: 1.63 | #Rotatable Bonds: 12 |
| 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: 1.85 | CX LogD: -0.38 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.22 | Np Likeness Score: 0.56 |
| 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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