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ID: ALA3649377
Max Phase: Preclinical
Molecular Formula: C30H33BrClN3O6S
Molecular Weight: 679.03
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)CN1C(=O)C1(c2ccc(Br)cc2)CC1)C(=O)C(=O)NC1CC1
Standard InChI: InChI=1S/C30H33BrClN3O6S/c1-2-5-23(26(36)28(38)33-20-12-13-20)34-27(37)24-16-21(42(40,41)25-7-4-3-6-22(25)32)17-35(24)29(39)30(14-15-30)18-8-10-19(31)11-9-18/h3-4,6-11,20-21,23-24H,2,5,12-17H2,1H3,(H,33,38)(H,34,37)/t21-,23+,24+/m1/s1
Standard InChI Key: NRLBGKWSOSYHJM-NHTMILBNSA-N
Associated Targets(Human)
CTSB Tchem Cathepsin B (3822 Activities)
CTSS Tchem Cathepsin S (3285 Activities)
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CTSK Tchem Cathepsin K (3011 Activities)
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CTSL Tclin Cathepsin L (3852 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: 679.03 | Molecular Weight (Monoisotopic): 677.0962 | AlogP: 3.71 | #Rotatable Bonds: 11 |
| Polar Surface Area: 129.72 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.67 | CX Basic pKa: | CX LogP: 4.45 | CX LogD: 4.45 |
| Aromatic Rings: 2 | Heavy Atoms: 42 | QED Weighted: 0.35 | Np Likeness Score: -0.93 |
References
| 1. (2014) Pyrrolidine derivatives, |
Source
Source(1):