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ID: ALA5196531
Max Phase: Preclinical
Molecular Formula: C27H31N5O3
Molecular Weight: 473.58
Associated Items:
Representations
Canonical SMILES: Cc1oc2c(N)cccc2c1CN(C)C(=O)/C=C/c1cnc2c(c1)CCC(N1CCCC1)C(=O)N2
Standard InChI: InChI=1S/C27H31N5O3/c1-17-21(20-6-5-7-22(28)25(20)35-17)16-31(2)24(33)11-8-18-14-19-9-10-23(32-12-3-4-13-32)27(34)30-26(19)29-15-18/h5-8,11,14-15,23H,3-4,9-10,12-13,16,28H2,1-2H3,(H,29,30,34)/b11-8+
Standard InChI Key: PEDPPJNRGPJAFG-DHZHZOJOSA-N
Associated Targets(non-human)
Enoyl-[acyl-carrier-protein] reductase 206 Activities
Escherichia coli 133304 Activities
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Acinetobacter baumannii 41033 Activities
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Staphylococcus aureus 210822 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 473.58 | Molecular Weight (Monoisotopic): 473.2427 | AlogP: 3.74 | #Rotatable Bonds: 5 |
| Polar Surface Area: 104.70 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.72 | CX Basic pKa: 7.73 | CX LogP: 2.64 | CX LogD: 2.14 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.43 | Np Likeness Score: -0.23 |
References
| 1. Li Petri G, Di Martino S, De Rosa M.. (2022) Peptidomimetics: An Overview of Recent Medicinal Chemistry Efforts toward the Discovery of Novel Small Molecule Inhibitors., 65 (11.0): [PMID:35604326] [10.1021/acs.jmedchem.2c00123] |
Source
Source(1):