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ID: ALA1684335
Max Phase: Preclinical
Molecular Formula: C28H30NO9P
Molecular Weight: 555.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc(OP(=O)(Oc2ccc(C(=O)OC)cc2)[C@H](NC(=O)OCc2ccccc2)C(C)C)cc1
Standard InChI: InChI=1S/C28H30NO9P/c1-19(2)25(29-28(32)36-18-20-8-6-5-7-9-20)39(33,37-23-14-10-21(11-15-23)26(30)34-3)38-24-16-12-22(13-17-24)27(31)35-4/h5-17,19,25H,18H2,1-4H3,(H,29,32)/t25-/m0/s1
Standard InChI Key: LFQRFKFVJHEFRU-VWLOTQADSA-N
Associated Targets(Human)
Leukocyte elastase 8173 Activities
A549 127892 Activities
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LoVo 4724 Activities
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MCF7 126967 Activities
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Associated Targets(non-human)
Elastase 1 100 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: 555.52 | Molecular Weight (Monoisotopic): 555.1658 | AlogP: 5.82 | #Rotatable Bonds: 11 |
| Polar Surface Area: 126.46 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.50 | CX Basic pKa: | CX LogP: 6.19 | CX LogD: 6.19 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.18 | Np Likeness Score: -0.24 |
References
| 1. Sieńczyk M, Winiarski Ł, Kasperkiewicz P, Psurski M, Wietrzyk J, Oleksyszyn J.. (2011) Simple phosphonic inhibitors of human neutrophil elastase., 21 (5): [PMID:21315589] [10.1016/j.bmcl.2011.01.083] |
Source
Source(1):