| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4792598
Max Phase: Preclinical
Molecular Formula: C31H36F9N5O6S
Molecular Weight: 663.69
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](CC1CCCCC1)NC(=N)NC(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C29H35F6N5O4S.C2HF3O2/c1-17-9-10-22(45(43,44)40(2)3)16-23(17)37-26(42)24(13-18-7-5-4-6-8-18)38-27(36)39-25(41)14-19-11-20(28(30,31)32)15-21(12-19)29(33,34)35;3-2(4,5)1(6)7/h9-12,15-16,18,24H,4-8,13-14H2,1-3H3,(H,37,42)(H3,36,38,39,41);(H,6,7)/t24-;/m1./s1
Standard InChI Key: FUCLDQVHNBMJEQ-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: 663.69 | Molecular Weight (Monoisotopic): 663.2314 | AlogP: 5.44 | #Rotatable Bonds: 9 |
| Polar Surface Area: 131.46 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.77 | CX Basic pKa: 7.87 | CX LogP: 5.73 | CX LogD: 5.14 |
| Aromatic Rings: 2 | Heavy Atoms: 45 | QED Weighted: 0.16 | Np Likeness Score: -1.17 |
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):