| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4791638
Max Phase: Preclinical
Molecular Formula: C28H36F3N5O8S
Molecular Weight: 545.66
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(CC(=O)NC(=N)N[C@@H](C(=O)Nc2cc(S(N)(=O)=O)ccc2C)C2CCCCC2)cc1OC.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C26H35N5O6S.C2HF3O2/c1-16-9-11-19(38(28,34)35)15-20(16)29-25(33)24(18-7-5-4-6-8-18)31-26(27)30-23(32)14-17-10-12-21(36-2)22(13-17)37-3;3-2(4,5)1(6)7/h9-13,15,18,24H,4-8,14H2,1-3H3,(H,29,33)(H2,28,34,35)(H3,27,30,31,32);(H,6,7)/t24-;/m1./s1
Standard InChI Key: ZGQGGUICXWFWAU-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: 545.66 | Molecular Weight (Monoisotopic): 545.2308 | AlogP: 2.43 | #Rotatable Bonds: 9 |
| Polar Surface Area: 172.70 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 10.29 | CX Basic pKa: 8.11 | CX LogP: 2.85 | CX LogD: 2.07 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.24 | 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):