| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2434995
Max Phase: Preclinical
Molecular Formula: C40H45N5O7S2
Molecular Weight: 771.96
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSC[C@H](NC(=O)COc1cccc2cnccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)C1C(=O)N[C@H]1c2ccccc2C[C@H]1O
Standard InChI: InChI=1S/C40H45N5O7S2/c1-40(2)36(38(50)44-34-28-14-8-7-12-25(28)19-31(34)46)45(23-54-40)39(51)35(48)29(18-24-10-5-4-6-11-24)43-37(49)30(22-53-3)42-33(47)21-52-32-15-9-13-26-20-41-17-16-27(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: NLPSIHQYIUXYOW-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: 771.96 | Molecular Weight (Monoisotopic): 771.2760 | AlogP: 3.00 | #Rotatable Bonds: 14 |
| Polar Surface Area: 170.19 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.72 | CX Basic pKa: 4.55 | CX LogP: 2.31 | CX LogD: 2.31 |
| Aromatic Rings: 4 | Heavy Atoms: 54 | QED Weighted: 0.13 | Np Likeness Score: 0.06 |
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):