ID: ALA5191974
Chembl Id: CHEMBL5191974
PubChem CID: 168286951
Max Phase: Preclinical
Molecular Formula: C32H31ClN4O9
Molecular Weight: 651.07
Associated Items:
Canonical SMILES: COC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1c[nH]c2ccc(Cl)cc12
Standard InChI: InChI=1S/C32H31ClN4O9/c1-46-32(45)24(10-11-27(38)39)35-31(44)26(15-28(40)41)37-30(43)25(13-17-6-7-18-4-2-3-5-19(18)12-17)36-29(42)22-16-34-23-9-8-20(33)14-21(22)23/h2-9,12,14,16,24-26,34H,10-11,13,15H2,1H3,(H,35,44)(H,36,42)(H,37,43)(H,38,39)(H,40,41)/t24-,25-,26-/m0/s1
Standard InChI Key: MRJYYAMFLNFHJV-GSDHBNRESA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 651.07 | Molecular Weight (Monoisotopic): 650.1780 | AlogP: 2.80 | #Rotatable Bonds: 14 |
| Polar Surface Area: 203.99 | Molecular Species: ACID | HBA: 7 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.55 | CX Basic pKa: ┄ | CX LogP: 2.52 | CX LogD: -3.88 |
| Aromatic Rings: 4 | Heavy Atoms: 46 | QED Weighted: 0.11 | Np Likeness Score: -0.16 |
| 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] |
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