| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2370047
Max Phase: Preclinical
Molecular Formula: C33H50N6O9
Molecular Weight: 674.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C
Standard InChI: InChI=1S/C33H50N6O9/c1-19(2)17-24(38-33(47)29(20(3)4)39-30(44)23(34)13-15-27(41)42)32(46)37-25(18-21-9-7-6-8-10-21)31(45)36-22(11-14-26(35)40)12-16-28(43)48-5/h6-10,12,16,19-20,22-25,29H,11,13-15,17-18,34H2,1-5H3,(H2,35,40)(H,36,45)(H,37,46)(H,38,47)(H,39,44)(H,41,42)/b16-12+/t22-,23-,24-,25-,29+/m0/s1
Standard InChI Key: JOGCJCGXJOGZMQ-WTOXYKGPSA-N
Associated Targets(Human)
HeLa 62764 Activities
Associated Targets(non-human)
Human rhinovirus A protease 1343 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 674.80 | Molecular Weight (Monoisotopic): 674.3639 | AlogP: 0.06 | #Rotatable Bonds: 21 |
| Polar Surface Area: 249.11 | Molecular Species: ACID | HBA: 9 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 4.33 | CX Basic pKa: 8.15 | CX LogP: -1.80 | CX LogD: -1.86 |
| Aromatic Rings: 1 | Heavy Atoms: 48 | QED Weighted: 0.07 | Np Likeness Score: 0.44 |
References
| 1. Kong JS, Venkatraman S, Furness K, Nimkar S, Shepherd TA, Wang QM, Aubé J, Hanzlik RP.. (1998) Synthesis and evaluation of peptidyl Michael acceptors that inactivate human rhinovirus 3C protease and inhibit virus replication., 41 (14): [PMID:9651162] [10.1021/jm980114+] |
Source
Source(1):