ID: ALA3910350
Chembl Id: CHEMBL3910350
PubChem CID: 121486716
Max Phase: Preclinical
Molecular Formula: C30H58N9O5+
Molecular Weight: 624.85
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCC[N+](C)(C)CCCCCC(=O)NCCCCCCNC(=O)OC[C@@H]1NC(=N)N2CCC(O)(O)[C@@]23NC(=N)N[C@@H]13
Standard InChI: InChI=1S/C30H57N9O5/c1-4-5-6-13-20-39(2,3)21-14-9-10-15-24(40)33-17-11-7-8-12-18-34-28(41)44-22-23-25-30(37-26(31)36-25)29(42,43)16-19-38(30)27(32)35-23/h23,25,42-43H,4-22H2,1-3H3,(H6-,31,32,33,34,35,36,37,40,41)/p+1/t23-,25-,30-/m0/s1
Standard InChI Key: MHFQMZGWWBEMNU-VQGKEWTASA-O
| 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: 624.85 | Molecular Weight (Monoisotopic): 624.4555 | AlogP: 1.09 | #Rotatable Bonds: 20 |
| Polar Surface Area: 194.92 | Molecular Species: BASE | HBA: 7 | HBD: 9 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 10.76 | CX Basic pKa: 9.16 | CX LogP: -2.17 | CX LogD: -5.00 |
| Aromatic Rings: ┄ | Heavy Atoms: 44 | QED Weighted: 0.05 | Np Likeness Score: 0.87 |
| 1. (2015) Methods and compositions for studying, imaging, and treating pain, |
Source(1):
