ID: ALA4172307
Chembl Id: CHEMBL4172307
PubChem CID: 101023117
Max Phase: Preclinical
Molecular Formula: C19H32N4O9
Molecular Weight: 460.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NC(C=O)CC(=O)O)[C@@H](C)O
Standard InChI: InChI=1S/C19H32N4O9/c1-4-9(2)15(20)18(31)22-12(5-6-13(26)27)17(30)23-16(10(3)25)19(32)21-11(8-24)7-14(28)29/h8-12,15-16,25H,4-7,20H2,1-3H3,(H,21,32)(H,22,31)(H,23,30)(H,26,27)(H,28,29)/t9-,10+,11?,12-,15-,16-/m0/s1
Standard InChI Key: JKTLLCYYWFSDDM-DPGWFPSXSA-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: Small molecule | 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: 460.48 | Molecular Weight (Monoisotopic): 460.2169 | AlogP: -2.27 | #Rotatable Bonds: 15 |
| Polar Surface Area: 225.22 | Molecular Species: ACID | HBA: 8 | HBD: 7 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.72 | CX Basic pKa: 8.21 | CX LogP: -5.20 | CX LogD: -8.07 |
| Aromatic Rings: ┄ | Heavy Atoms: 32 | QED Weighted: 0.13 | Np Likeness Score: 0.92 |
| 1. Al-Awadhi FH, Gao B, Rezaei MA, Kwan JC, Li C, Ye T, Paul VJ, Luesch H.. (2018) Discovery, Synthesis, Pharmacological Profiling, and Biological Characterization of Brintonamides A-E, Novel Dual Protease and GPCR Modulators from a Marine Cyanobacterium., 61 (14): [PMID:30015488] [10.1021/acs.jmedchem.8b00885] |
Source(1):
