ID: ALA3962993
Chembl Id: CHEMBL3962993
PubChem CID: 121486724
Max Phase: Preclinical
Molecular Formula: C27H33N7O6
Molecular Weight: 551.60
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N=C1CCCC(O)(O)C2NC(=N)NC2C(COC(=O)NCCNC(=O)c2ccc(C(=O)c3ccccc3)cc2)N1
Standard InChI: InChI=1S/C27H33N7O6/c28-20-7-4-12-27(38,39)23-21(33-25(29)34-23)19(32-20)15-40-26(37)31-14-13-30-24(36)18-10-8-17(9-11-18)22(35)16-5-2-1-3-6-16/h1-3,5-6,8-11,19,21,23,38-39H,4,7,12-15H2,(H2,28,32)(H,30,36)(H,31,37)(H3,29,33,34)
Standard InChI Key: APSPHODGMQVFBN-UHFFFAOYSA-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: 551.60 | Molecular Weight (Monoisotopic): 551.2492 | AlogP: 0.04 | #Rotatable Bonds: 8 |
| Polar Surface Area: 208.75 | Molecular Species: BASE | HBA: 8 | HBD: 9 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.37 | CX Basic pKa: 11.67 | CX LogP: -0.62 | CX LogD: -4.54 |
| Aromatic Rings: 2 | Heavy Atoms: 40 | QED Weighted: 0.12 | Np Likeness Score: 0.16 |
| 1. (2015) Methods and compositions for studying, imaging, and treating pain, |
Source(1):
