| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4465527
Max Phase: Preclinical
Molecular Formula: C22H14F2N4O3S2
Molecular Weight: 484.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1NCc2ncc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(F)cc5F)c4)s3)cc21
Standard InChI: InChI=1S/C22H14F2N4O3S2/c23-14-1-4-21(17(24)7-14)33(30,31)28-15-5-12(8-25-10-15)19-2-3-20(32-19)13-6-16-18(26-9-13)11-27-22(16)29/h1-10,28H,11H2,(H,27,29)
Standard InChI Key: YYHMCNBPIRZVIV-UHFFFAOYSA-N
Associated Targets(Human)
PRF1 Tchem Perforin-1 (540 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 484.51 | Molecular Weight (Monoisotopic): 484.0475 | AlogP: 4.19 | #Rotatable Bonds: 5 |
| Polar Surface Area: 101.05 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.30 | CX Basic pKa: 2.68 | CX LogP: 2.29 | CX LogD: 1.54 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.44 | Np Likeness Score: -1.48 |
References
| 1. Spicer JA, Miller CK, O'Connor PD, Jose J, Giddens AC, Jaiswal JK, Jamieson SMF, Bull MR, Denny WA, Akhlaghi H, Trapani JA, Hill GR, Chang K, Gartlan KH.. (2020) Inhibition of the Cytolytic Protein Perforin Prevents Rejection of Transplanted Bone Marrow Stem Cells in Vivo., 63 (5): [PMID:31525966] [10.1021/acs.jmedchem.9b00881] |
Source
Source(1):