ID: ALA4760727
Chembl Id: CHEMBL4760727
PubChem CID: 162658038
Max Phase: Preclinical
Molecular Formula: C23H30N8O5S
Molecular Weight: 530.61
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCNCC2Cc3ccc([N+](=O)[O-])cc3CN2)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C23H30N8O5S/c24-21-18-22(28-11-27-21)30(12-29-18)23-20(33)19(32)17(36-23)10-37-5-1-4-25-9-15-6-13-2-3-16(31(34)35)7-14(13)8-26-15/h2-3,7,11-12,15,17,19-20,23,25-26,32-33H,1,4-6,8-10H2,(H2,24,27,28)/t15?,17-,19-,20-,23-/m1/s1
Standard InChI Key: JBSQEAKLDCYNTH-PNODFLSHSA-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: 530.61 | Molecular Weight (Monoisotopic): 530.2060 | AlogP: 0.36 | #Rotatable Bonds: 10 |
| Polar Surface Area: 186.51 | Molecular Species: BASE | HBA: 13 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.47 | CX Basic pKa: 9.38 | CX LogP: 0.38 | CX LogD: -1.60 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.14 | Np Likeness Score: 0.17 |
| 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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