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ID: ALA3648414
Max Phase: Preclinical
Molecular Formula: C25H29ClN4O4
Molecular Weight: 484.98
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H]1CC[C@H]([C@H](NC(=O)c2cccc(-n3ccnc3)c2)C(=O)N2C[C@H](Cl)[C@H]3OCC(=O)[C@H]32)CC1
Standard InChI: InChI=1S/C25H29ClN4O4/c1-15-5-7-16(8-6-15)21(25(33)30-12-19(26)23-22(30)20(31)13-34-23)28-24(32)17-3-2-4-18(11-17)29-10-9-27-14-29/h2-4,9-11,14-16,19,21-23H,5-8,12-13H2,1H3,(H,28,32)/t15-,16-,19-,21-,22+,23+/m0/s1
Standard InChI Key: AWBHNFADBGSDNV-YKHRXLODSA-N
Associated Targets(Human)
CTSB Tchem Cathepsin B (3822 Activities)
CTSL Tclin Cathepsin L (3852 Activities)
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CTSS Tchem Cathepsin S (3285 Activities)
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CTSV Tchem Cathepsin L2 (273 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
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Mechanisms of Action
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Properties
| Molecular Weight: 484.98 | Molecular Weight (Monoisotopic): 484.1877 | AlogP: 2.58 | #Rotatable Bonds: 5 |
| Polar Surface Area: 93.53 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.05 | CX LogP: 2.83 | CX LogD: 2.81 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.66 | Np Likeness Score: -0.76 |
References
| 1. (2013) Furo[3, 2-B] pyrrol-3-ones as cathespin S inhibitors, |
Source
Source(1):