| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4799250
Max Phase: Preclinical
Molecular Formula: C31H42F3N5O8S
Molecular Weight: 587.74
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(CC(=O)NC(=N)N[C@H](CC2CCCCC2)C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1OC.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C29H41N5O6S.C2HF3O2/c1-19-11-13-22(41(37,38)34(2)3)18-23(19)31-28(36)24(15-20-9-7-6-8-10-20)32-29(30)33-27(35)17-21-12-14-25(39-4)26(16-21)40-5;3-2(4,5)1(6)7/h11-14,16,18,20,24H,6-10,15,17H2,1-5H3,(H,31,36)(H3,30,32,33,35);(H,6,7)/t24-;/m1./s1
Standard InChI Key: WLTZESSDYPJGAR-GJFSDDNBSA-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: 587.74 | Molecular Weight (Monoisotopic): 587.2778 | AlogP: 3.42 | #Rotatable Bonds: 11 |
| Polar Surface Area: 149.92 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.36 | CX Basic pKa: 8.05 | CX LogP: 3.66 | CX LogD: 2.93 |
| Aromatic Rings: 2 | Heavy Atoms: 41 | QED Weighted: 0.23 | Np Likeness Score: -1.00 |
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):