| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4794632
Max Phase: Preclinical
Molecular Formula: C26H34F3N5O8S
Molecular Weight: 519.62
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCC[C@@H](NC(=N)NC(=O)Cc1ccc(OC)c(OC)c1)C(=O)Nc1cc(S(N)(=O)=O)ccc1C.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C24H33N5O6S.C2HF3O2/c1-5-6-7-18(23(31)27-19-14-17(36(26,32)33)10-8-15(19)2)28-24(25)29-22(30)13-16-9-11-20(34-3)21(12-16)35-4;3-2(4,5)1(6)7/h8-12,14,18H,5-7,13H2,1-4H3,(H,27,31)(H2,26,32,33)(H3,25,28,29,30);(H,6,7)/t18-;/m1./s1
Standard InChI Key: YMAUKIHPTJPGRQ-GMUIIQOCSA-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: 519.62 | Molecular Weight (Monoisotopic): 519.2152 | AlogP: 2.04 | #Rotatable Bonds: 11 |
| 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: 8.02 | CX LogP: 2.50 | CX LogD: 1.80 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.22 | Np Likeness Score: -0.95 |
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):