ID: ALA4751862
Chembl Id: CHEMBL4751862
PubChem CID: 162653032
Max Phase: Preclinical
Molecular Formula: C22H28ClN7O3S
Molecular Weight: 506.03
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCNCC2Cc3ccc(Cl)cc3CN2)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C22H28ClN7O3S/c23-14-2-1-12-6-15(26-7-13(12)5-14)8-25-3-4-34-9-16-18(31)19(32)22(33-16)30-11-29-17-20(24)27-10-28-21(17)30/h1-2,5,10-11,15-16,18-19,22,25-26,31-32H,3-4,6-9H2,(H2,24,27,28)/t15?,16-,18-,19-,22-/m1/s1
Standard InChI Key: FUQUXYWSTKUPJK-SYDIUPFYSA-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 506.03 | Molecular Weight (Monoisotopic): 505.1663 | AlogP: 0.72 | #Rotatable Bonds: 8 |
| Polar Surface Area: 143.37 | Molecular Species: BASE | HBA: 11 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.47 | CX Basic pKa: 9.08 | CX LogP: 0.83 | CX LogD: -0.90 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.28 | Np Likeness Score: 0.33 |
| 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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