| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4796144
Max Phase: Preclinical
Molecular Formula: C29H31F4N5O8S
Molecular Weight: 571.63
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(CC(=O)NC(=N)N[C@H](Cc2ccccc2F)C(=O)Nc2cc(S(N)(=O)=O)ccc2C)cc1OC.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C27H30FN5O6S.C2HF3O2/c1-16-8-10-19(40(30,36)37)15-21(16)31-26(35)22(14-18-6-4-5-7-20(18)28)32-27(29)33-25(34)13-17-9-11-23(38-2)24(12-17)39-3;3-2(4,5)1(6)7/h4-12,15,22H,13-14H2,1-3H3,(H,31,35)(H2,30,36,37)(H3,29,32,33,34);(H,6,7)/t22-;/m1./s1
Standard InChI Key: NBCOMRJUGFPERR-VZYDHVRKSA-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: 571.63 | Molecular Weight (Monoisotopic): 571.1901 | AlogP: 2.23 | #Rotatable Bonds: 10 |
| 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: 10.30 | CX Basic pKa: 7.95 | CX LogP: 2.89 | CX LogD: 2.24 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.18 | Np Likeness Score: -1.26 |
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):