ID: ALA3656896
Chembl Id: CHEMBL3656896
PubChem CID: 86766517
Max Phase: Preclinical
Molecular Formula: C34H35N5O3
Molecular Weight: 561.69
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)OC(=O)N1CCN(Cc2ccc3cc4c(cc3n2)C[C@]2(C4)C(=O)Nc3ncccc32)CC1c1ccccc1
Standard InChI: InChI=1S/C34H35N5O3/c1-33(2,3)42-32(41)39-15-14-38(21-29(39)22-8-5-4-6-9-22)20-26-12-11-23-16-24-18-34(19-25(24)17-28(23)36-26)27-10-7-13-35-30(27)37-31(34)40/h4-13,16-17,29H,14-15,18-21H2,1-3H3,(H,35,37,40)/t29?,34-/m0/s1
Standard InChI Key: FKKPCVOHLPWGCG-IPIVTTNMSA-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: 561.69 | Molecular Weight (Monoisotopic): 561.2740 | AlogP: 5.41 | #Rotatable Bonds: 3 |
| Polar Surface Area: 87.66 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.75 | CX Basic pKa: 6.92 | CX LogP: 5.44 | CX LogD: 5.32 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.36 | Np Likeness Score: -0.62 |
| 1. (2014) CGRP receptor antagonists, |
Source(1):
