| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4063331
Max Phase: Preclinical
Molecular Formula: C22H36N6O4S
Molecular Weight: 480.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)NCCC[C@H](NS(=O)(=O)c1cccc2c1NCCC2)C(=O)N1CCC(CCO)CC1
Standard InChI: InChI=1S/C22H36N6O4S/c23-22(24)26-12-3-6-18(21(30)28-13-8-16(9-14-28)10-15-29)27-33(31,32)19-7-1-4-17-5-2-11-25-20(17)19/h1,4,7,16,18,25,27,29H,2-3,5-6,8-15H2,(H4,23,24,26)/t18-/m0/s1
Standard InChI Key: WCTDDTRLXFWBRY-SFHVURJKSA-N
Associated Targets(non-human)
Thrombin 1630 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: 480.64 | Molecular Weight (Monoisotopic): 480.2519 | AlogP: 0.58 | #Rotatable Bonds: 10 |
| Polar Surface Area: 160.64 | Molecular Species: BASE | HBA: 6 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.46 | CX Basic pKa: 11.85 | CX LogP: -0.70 | CX LogD: -2.68 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.16 | Np Likeness Score: -0.39 |
References
| 1. Talele TT.. (2018) Natural-Products-Inspired Use of the gem-Dimethyl Group in Medicinal Chemistry., 61 (6): [PMID:28850227] [10.1021/acs.jmedchem.7b00315] |
Source
Source(1):