| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4101401
Max Phase: Preclinical
Molecular Formula: C23H38N6O4S
Molecular Weight: 494.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC(CCO)CC2)C1
Standard InChI: InChI=1S/C23H38N6O4S/c1-16-14-18-4-2-6-20(21(18)27-15-16)34(32,33)28-19(5-3-10-26-23(24)25)22(31)29-11-7-17(8-12-29)9-13-30/h2,4,6,16-17,19,27-28,30H,3,5,7-15H2,1H3,(H4,24,25,26)/t16-,19+/m1/s1
Standard InChI Key: CXXBNIZNTNSLHU-APWZRJJASA-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: 494.66 | Molecular Weight (Monoisotopic): 494.2675 | AlogP: 0.82 | #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: -0.34 | CX LogD: -2.32 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.16 | Np Likeness Score: -0.23 |
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):