| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4649319
Max Phase: Preclinical
Molecular Formula: C26H29N5O7
Molecular Weight: 523.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C#CC[C@@H](C(=O)N[C@H](/C=C/C(=O)OCC)CC1CCNC1=O)n1cccc(NC(=O)c2cc(C)on2)c1=O
Standard InChI: InChI=1S/C26H29N5O7/c1-4-7-21(31-13-6-8-19(26(31)36)29-24(34)20-14-16(3)38-30-20)25(35)28-18(9-10-22(32)37-5-2)15-17-11-12-27-23(17)33/h1,6,8-10,13-14,17-18,21H,5,7,11-12,15H2,2-3H3,(H,27,33)(H,28,35)(H,29,34)/b10-9+/t17?,18-,21+/m1/s1
Standard InChI Key: QCUZOJBYWQPLIN-GMIXUJIMSA-N
Associated Targets(non-human)
Human rhinovirus sp. 1587 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 523.55 | Molecular Weight (Monoisotopic): 523.2067 | AlogP: 1.09 | #Rotatable Bonds: 11 |
| Polar Surface Area: 161.63 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.58 | CX Basic pKa: | CX LogP: 0.05 | CX LogD: 0.05 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.22 | Np Likeness Score: -0.72 |
References
| 1. Talele TT.. (2020) Acetylene Group, Friend or Foe in Medicinal Chemistry., 63 (11): [PMID:32031378] [10.1021/acs.jmedchem.9b01617] |
Source
Source(1):