ID: ALA5201627
Chembl Id: CHEMBL5201627
PubChem CID: 13561593
Max Phase: Preclinical
Molecular Formula: C15H24N6O3
Molecular Weight: 336.40
Associated Items:
Canonical SMILES: N=C(N)NCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
Standard InChI: InChI=1S/C15H24N6O3/c16-11(8-9-3-5-10(22)6-4-9)14(24)21-12(13(17)23)2-1-7-20-15(18)19/h3-6,11-12,22H,1-2,7-8,16H2,(H2,17,23)(H,21,24)(H4,18,19,20)/t11-,12+/m0/s1
Standard InChI Key: XSZZXPICHPMPDR-NWDGAFQWSA-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: | 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: 336.40 | Molecular Weight (Monoisotopic): 336.1910 | AlogP: -1.50 | #Rotatable Bonds: 9 |
| Polar Surface Area: 180.34 | Molecular Species: BASE | HBA: 5 | HBD: 7 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.50 | CX Basic pKa: 12.03 | CX LogP: -1.88 | CX LogD: -4.09 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.16 | Np Likeness Score: 0.47 |
| 1. Smith MT, Kong D, Kuo A, Imam MZ, Williams CM.. (2022) Analgesic Opioid Ligand Discovery Based on Nonmorphinan Scaffolds Derived from Natural Sources., 65 (3.0): [PMID:34995453] [10.1021/acs.jmedchem.0c01915] |
Source(1):
