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ID: ALA3976653
Max Phase: Preclinical
Molecular Formula: C27H29F4N7O2
Molecular Weight: 559.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1cnc2c(-c3ccc(OCCC4CCN(CC(=O)N5CC[C@H](F)C5)CC4)c(C(F)(F)F)c3)nc(C#N)nc21
Standard InChI: InChI=1S/C27H29F4N7O2/c1-36-16-33-25-24(34-22(13-32)35-26(25)36)18-2-3-21(20(12-18)27(29,30)31)40-11-7-17-4-8-37(9-5-17)15-23(39)38-10-6-19(28)14-38/h2-3,12,16-17,19H,4-11,14-15H2,1H3/t19-/m0/s1
Standard InChI Key: UTMBCSJDDRBORC-IBGZPJMESA-N
Associated Targets(Human)
CTSS Tchem Cathepsin S (3285 Activities)
Associated Targets(non-human)
Ctss Cathepsin S (94 Activities)
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 559.57 | Molecular Weight (Monoisotopic): 559.2319 | AlogP: 3.97 | #Rotatable Bonds: 7 |
| Polar Surface Area: 100.17 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.68 | CX LogP: 3.37 | CX LogD: 2.90 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.40 | Np Likeness Score: -1.31 |
References
| 1. (2016) Nitrogen-containing bicyclic aromatic heterocyclic compound, |
Source
Source(1):