ID: ALA4754362
Chembl Id: CHEMBL4754362
PubChem CID: 162654934
Max Phase: Preclinical
Molecular Formula: C23H31N7O3S
Molecular Weight: 485.61
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCNCC2CNCc3ccccc32)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C23H31N7O3S/c24-21-18-22(28-12-27-21)30(13-29-18)23-20(32)19(31)17(33-23)11-34-7-3-6-25-9-15-10-26-8-14-4-1-2-5-16(14)15/h1-2,4-5,12-13,15,17,19-20,23,25-26,31-32H,3,6-11H2,(H2,24,27,28)/t15?,17-,19-,20-,23-/m1/s1
Standard InChI Key: XHSFTSRTNFFZBE-PNODFLSHSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 485.61 | Molecular Weight (Monoisotopic): 485.2209 | AlogP: 0.63 | #Rotatable Bonds: 9 |
| Polar Surface Area: 143.37 | Molecular Species: BASE | HBA: 11 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.47 | CX Basic pKa: 9.91 | CX LogP: 0.04 | CX LogD: -2.63 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.27 | Np Likeness Score: 0.38 |
| 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(1):
