| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4798170
Max Phase: Preclinical
Molecular Formula: C33H44F3N5O9S
Molecular Weight: 629.78
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(CC(=O)NC(=N)N[C@H](CC2CCCCC2)C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1OC.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C31H43N5O7S.C2HF3O2/c1-21-9-11-24(44(39,40)36-13-15-43-16-14-36)20-25(21)33-30(38)26(17-22-7-5-4-6-8-22)34-31(32)35-29(37)19-23-10-12-27(41-2)28(18-23)42-3;3-2(4,5)1(6)7/h9-12,18,20,22,26H,4-8,13-17,19H2,1-3H3,(H,33,38)(H3,32,34,35,37);(H,6,7)/t26-;/m1./s1
Standard InChI Key: PXARZLPPSXIVDE-UFTMZEDQSA-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: 629.78 | Molecular Weight (Monoisotopic): 629.2883 | AlogP: 3.19 | #Rotatable Bonds: 11 |
| Polar Surface Area: 159.15 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.36 | CX Basic pKa: 8.05 | CX LogP: 3.44 | CX LogD: 2.71 |
| Aromatic Rings: 2 | Heavy Atoms: 44 | QED Weighted: 0.22 | Np Likeness Score: -1.12 |
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):