| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2437489
Max Phase: Preclinical
Molecular Formula: C40H45N5O9S2
Molecular Weight: 803.96
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)SCN(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS(C)(=O)=O)NC(=O)COc2cccc3cnccc23)C1C(=O)N[C@H]1c2ccccc2C[C@H]1O
Standard InChI: InChI=1S/C40H45N5O9S2/c1-40(2)36(38(50)44-34-28-14-8-7-12-25(28)19-31(34)46)45(23-55-40)39(51)35(48)29(18-24-10-5-4-6-11-24)43-37(49)30(22-56(3,52)53)42-33(47)21-54-32-15-9-13-26-20-41-17-16-27(26)32/h4-17,20,29-31,34-36,46,48H,18-19,21-23H2,1-3H3,(H,42,47)(H,43,49)(H,44,50)/t29-,30-,31+,34-,35-,36?/m0/s1
Standard InChI Key: GNSJNHNIJIEWNZ-CTHNWFTCSA-N
Associated Targets(non-human)
Protease 2551 Activities
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: 803.96 | Molecular Weight (Monoisotopic): 803.2659 | AlogP: 1.69 | #Rotatable Bonds: 14 |
| Polar Surface Area: 204.33 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.51 | CX Basic pKa: 4.55 | CX LogP: 0.19 | CX LogD: 0.19 |
| Aromatic Rings: 4 | Heavy Atoms: 56 | QED Weighted: 0.12 | Np Likeness Score: -0.07 |
References
| 1. Shultz MD.. (2013) The thermodynamic basis for the use of lipophilic efficiency (LipE) in enthalpic optimizations., 23 (21): [PMID:24054120] [10.1016/j.bmcl.2013.08.030] |
Source
Source(1):