| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5202156
Max Phase: Preclinical
Molecular Formula: C28H33N5O4
Molecular Weight: 503.60
Associated Items:
Representations
Canonical SMILES: Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)NC[C@@H](N2C[C@@H](C)O[C@@H](C)C2)C(=O)N3)oc2ccccc12
Standard InChI: InChI=1S/C28H33N5O4/c1-17-14-33(15-18(2)36-17)23-13-29-22-11-20(12-30-27(22)31-28(23)35)9-10-26(34)32(4)16-25-19(3)21-7-5-6-8-24(21)37-25/h5-12,17-18,23,29H,13-16H2,1-4H3,(H,30,31,35)/b10-9+/t17-,18+,23-/m1/s1
Standard InChI Key: DAGOPMBJSMEUQB-FAZXCSNRSA-N
Associated Targets(non-human)
Enoyl-[acyl-carrier-protein] reductase 206 Activities
Acinetobacter baumannii 41033 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Klebsiella pneumoniae subsp. ozaenae 6 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Staphylococcus aureus 210822 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 503.60 | Molecular Weight (Monoisotopic): 503.2533 | AlogP: 3.65 | #Rotatable Bonds: 5 |
| Polar Surface Area: 99.94 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.71 | CX Basic pKa: 5.49 | CX LogP: 2.73 | CX LogD: 2.72 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.51 | Np Likeness Score: -0.30 |
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):