ID: ALA4740168
Chembl Id: CHEMBL4740168
PubChem CID: 162645059
Max Phase: Preclinical
Molecular Formula: C22H29N7O3S
Molecular Weight: 471.59
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCNCC2Cc3ccccc3CN2)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C22H29N7O3S/c23-20-17-21(27-11-26-20)29(12-28-17)22-19(31)18(30)16(32-22)10-33-6-5-24-9-15-7-13-3-1-2-4-14(13)8-25-15/h1-4,11-12,15-16,18-19,22,24-25,30-31H,5-10H2,(H2,23,26,27)/t15?,16-,18-,19-,22-/m1/s1
Standard InChI Key: WWYGUBGQZSQIIV-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: 471.59 | Molecular Weight (Monoisotopic): 471.2053 | AlogP: 0.07 | #Rotatable Bonds: 8 |
| 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: 9.09 | CX LogP: 0.23 | CX LogD: -1.54 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.29 | Np Likeness Score: 0.55 |
| 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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