| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4791822
Max Phase: Preclinical
Molecular Formula: C30H34F3N5O8S
Molecular Weight: 567.67
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CNS(=O)(=O)c1ccc(C)c(NC(=O)[C@@H](Cc2ccccc2)NC(=N)NC(=O)Cc2ccc(OC)c(OC)c2)c1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C28H33N5O6S.C2HF3O2/c1-18-10-12-21(40(36,37)30-2)17-22(18)31-27(35)23(14-19-8-6-5-7-9-19)32-28(29)33-26(34)16-20-11-13-24(38-3)25(15-20)39-4;3-2(4,5)1(6)7/h5-13,15,17,23,30H,14,16H2,1-4H3,(H,31,35)(H3,29,32,33,34);(H,6,7)/t23-;/m1./s1
Standard InChI Key: PEMQMDILWAVVPW-GNAFDRTKSA-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: 567.67 | Molecular Weight (Monoisotopic): 567.2152 | AlogP: 2.35 | #Rotatable Bonds: 11 |
| Polar Surface Area: 158.71 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.25 | CX Basic pKa: 8.02 | CX LogP: 2.97 | CX LogD: 2.26 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.18 | Np Likeness Score: -1.04 |
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):