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ID: ALA3649365
Max Phase: Preclinical
Molecular Formula: C28H33F4N5O5S
Molecular Weight: 627.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(F)cc2C(F)(F)F)CN1c1cc(C)nn1C1CCC1)C(=O)C(=O)NC1CC1
Standard InChI: InChI=1S/C28H33F4N5O5S/c1-3-21(25(38)27(40)33-17-8-9-17)34-26(39)22-13-19(14-36(22)24-11-15(2)35-37(24)18-5-4-6-18)43(41,42)23-10-7-16(29)12-20(23)28(30,31)32/h7,10-12,17-19,21-22H,3-6,8-9,13-14H2,1-2H3,(H,33,40)(H,34,39)/t19-,21+,22+/m1/s1
Standard InChI Key: FKLHWGFEHIHHIM-HJNYFJLDSA-N
Associated Targets(Human)
CTSS Tchem Cathepsin S (3285 Activities)
CTSB Tchem Cathepsin B (3822 Activities)
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CTSL Tclin Cathepsin L (3852 Activities)
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CTSK Tchem Cathepsin K (3011 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 627.66 | Molecular Weight (Monoisotopic): 627.2139 | AlogP: 3.24 | #Rotatable Bonds: 10 |
| Polar Surface Area: 130.47 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.25 | CX Basic pKa: 4.26 | CX LogP: 3.40 | CX LogD: 3.40 |
| Aromatic Rings: 2 | Heavy Atoms: 43 | QED Weighted: 0.24 | Np Likeness Score: -1.32 |
References
| 1. (2014) Pyrrolidine derivatives, |
Source
Source(1):