| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4795135
Max Phase: Preclinical
Molecular Formula: C22H26F3N5O8S
Molecular Weight: 463.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(CC(=O)NC(=N)NCC(=O)Nc2cc(S(N)(=O)=O)ccc2C)cc1OC.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C20H25N5O6S.C2HF3O2/c1-12-4-6-14(32(22,28)29)10-15(12)24-19(27)11-23-20(21)25-18(26)9-13-5-7-16(30-2)17(8-13)31-3;3-2(4,5)1(6)7/h4-8,10H,9,11H2,1-3H3,(H,24,27)(H2,22,28,29)(H3,21,23,25,26);(H,6,7)
Standard InChI Key: MDGWKRDTUKHWCK-UHFFFAOYSA-N
Associated Targets(Human)
Cathepsin D 3201 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: 463.52 | Molecular Weight (Monoisotopic): 463.1526 | AlogP: 0.48 | #Rotatable Bonds: 8 |
| Polar Surface Area: 172.70 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.29 | CX Basic pKa: 7.87 | CX LogP: 0.52 | CX LogD: -0.07 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.28 | Np Likeness Score: -1.29 |
References
| 1. Goyal S,Patel KV,Nagare Y,Raykar DB,Raikar SS,Dolas A,Khurana P,Cyriac R,Sarak S,Gangar M,Agarwal AK,Kulkarni A. (2021) Identification and structure-activity relationship studies of small molecule inhibitors of the human cathepsin D., 29 [PMID:33271453] [10.1016/j.bmc.2020.115879] |
Source
Source(1):