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ID: ALA4563454
Max Phase: Preclinical
Molecular Formula: C27H36N8O4
Molecular Weight: 536.64
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@@H](CCCCn1cc(CN(Cc2ccccn2)Cc2ccccn2)nn1)NC(=O)[C@@H](C)NC(C)=O
Standard InChI: InChI=1S/C27H36N8O4/c1-20(30-21(2)36)26(37)31-25(27(38)39-3)12-6-9-15-35-19-24(32-33-35)18-34(16-22-10-4-7-13-28-22)17-23-11-5-8-14-29-23/h4-5,7-8,10-11,13-14,19-20,25H,6,9,12,15-18H2,1-3H3,(H,30,36)(H,31,37)/t20-,25-/m1/s1
Standard InChI Key: ICJVQIOCGZMXMI-CJFMBICVSA-N
Associated Targets(Human)
MDA-MB-231 73002 Activities
COLO357 132 Activities
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Associated Targets(non-human)
Beta-lactamase NDM-1 246 Activities
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Beta-lactamase VIM-2 381 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 536.64 | Molecular Weight (Monoisotopic): 536.2860 | AlogP: 1.62 | #Rotatable Bonds: 15 |
| Polar Surface Area: 144.23 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.85 | CX Basic pKa: 5.28 | CX LogP: 0.56 | CX LogD: 0.56 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.22 | Np Likeness Score: -1.19 |
References
| 1. Kildahl-Andersen G, Schnaars C, Prandina A, Radix S, Le Borgne M, Jordheim LP, Gjøen T, Andresen AMS, Lauksund S, Fröhlich C, Samuelsen Ø, Rongved P, Åstrand OAH.. (2019) Synthesis and biological evaluation of zinc chelating compounds as metallo-β-lactamase inhibitors., 10 (4): [PMID:31057732] [10.1039/C8MD00578H] |
Source
Source(1):