ID: ALA3656894
Chembl Id: CHEMBL3656894
PubChem CID: 86766515
Max Phase: Preclinical
Molecular Formula: C23H23N5O
Molecular Weight: 385.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1Nc2ncccc2[C@@]12Cc1cc3ccc(CN4CCNCC4)nc3cc1C2
Standard InChI: InChI=1S/C23H23N5O/c29-22-23(19-2-1-5-25-21(19)27-22)12-16-10-15-3-4-18(14-28-8-6-24-7-9-28)26-20(15)11-17(16)13-23/h1-5,10-11,24H,6-9,12-14H2,(H,25,27,29)/t23-/m0/s1
Standard InChI Key: CCDOKLLKHRMRLO-QHCPKHFHSA-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: 385.47 | Molecular Weight (Monoisotopic): 385.1903 | AlogP: 2.02 | #Rotatable Bonds: 2 |
| Polar Surface Area: 70.15 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.75 | CX Basic pKa: 9.22 | CX LogP: 2.38 | CX LogD: 0.56 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.71 | Np Likeness Score: -0.49 |
| 1. (2014) CGRP receptor antagonists, |
Source(1):
