ID: ALA4782649
Chembl Id: CHEMBL4782649
PubChem CID: 162664874
Max Phase: Preclinical
Molecular Formula: C23H30ClN7O3S
Molecular Weight: 520.06
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCNCC2Cc3ccc(Cl)cc3CN2)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C23H30ClN7O3S/c24-15-3-2-13-7-16(27-8-14(13)6-15)9-26-4-1-5-35-10-17-19(32)20(33)23(34-17)31-12-30-18-21(25)28-11-29-22(18)31/h2-3,6,11-12,16-17,19-20,23,26-27,32-33H,1,4-5,7-10H2,(H2,25,28,29)/t16?,17-,19-,20-,23-/m1/s1
Standard InChI Key: NXNPGZWKYRKQJN-OPIJFSDVSA-N
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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: 520.06 | Molecular Weight (Monoisotopic): 519.1819 | AlogP: 1.11 | #Rotatable Bonds: 9 |
| 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: 9.42 | CX LogP: 1.05 | CX LogD: -0.99 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.26 | Np Likeness Score: 0.35 |
| 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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