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ID: ALA3649386
Max Phase: Preclinical
Molecular Formula: C28H29Cl2FN4O6S
Molecular Weight: 639.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)CN1C(=O)C1(c2ncc(Cl)cc2F)CC1)C(=O)C(=O)NC1CC1
Standard InChI: InChI=1S/C28H29Cl2FN4O6S/c1-2-20(23(36)26(38)33-16-7-8-16)34-25(37)21-12-17(42(40,41)22-6-4-3-5-18(22)30)14-35(21)27(39)28(9-10-28)24-19(31)11-15(29)13-32-24/h3-6,11,13,16-17,20-21H,2,7-10,12,14H2,1H3,(H,33,38)(H,34,37)/t17-,20+,21+/m1/s1
Standard InChI Key: VZTRAYHUTKYOCB-QMMLZNLJSA-N
Associated Targets(Human)
CTSB Tchem Cathepsin B (3822 Activities)
CTSS Tchem Cathepsin S (3285 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: 639.53 | Molecular Weight (Monoisotopic): 638.1169 | AlogP: 2.75 | #Rotatable Bonds: 10 |
| Polar Surface Area: 142.61 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.32 | CX Basic pKa: | CX LogP: 3.15 | CX LogD: 3.15 |
| Aromatic Rings: 2 | Heavy Atoms: 42 | QED Weighted: 0.38 | Np Likeness Score: -1.07 |
References
| 1. (2014) Pyrrolidine derivatives, |
Source
Source(1):