ID: ALA73708
Chembl Id: CHEMBL73708
PubChem CID: 11283677
Max Phase: Preclinical
Molecular Formula: C30H45N4O+
Molecular Weight: 477.72
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1n(Cc2ccccc2)c2ccccc2[n+]1CCCCCCCCCCCCN1CCOCC1
Standard InChI: InChI=1S/C30H44N4O/c31-30-33(28-18-12-13-19-29(28)34(30)26-27-16-10-9-11-17-27)21-15-8-6-4-2-1-3-5-7-14-20-32-22-24-35-25-23-32/h9-13,16-19,31H,1-8,14-15,20-26H2/p+1
Standard InChI Key: SHHGMPNDPWRVQU-UHFFFAOYSA-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: 477.72 | Molecular Weight (Monoisotopic): 477.3588 | AlogP: 5.79 | #Rotatable Bonds: 15 |
| Polar Surface Area: 47.30 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.77 | CX LogP: 2.61 | CX LogD: 2.09 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.22 | Np Likeness Score: -0.86 |
| 1. Ramström H, Bourotte M, Philippe C, Schmitt M, Haiech J, Bourguignon JJ.. (2004) Heterocyclic bis-cations as starting hits for design of inhibitors of the bifunctional enzyme histidine-containing protein kinase/phosphatase from Bacillus subtilis., 47 (9): [PMID:15084125] [10.1021/jm021043o] |
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