ID: ALA4764264
Chembl Id: CHEMBL4764264
PubChem CID: 121298748
Max Phase: Preclinical
Molecular Formula: C17H17N5O
Molecular Weight: 307.36
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(c1cccc(-c2nc3ccccc3[nH]2)n1)N1CCNCC1
Standard InChI: InChI=1S/C17H17N5O/c23-17(22-10-8-18-9-11-22)15-7-3-6-14(19-15)16-20-12-4-1-2-5-13(12)21-16/h1-7,18H,8-11H2,(H,20,21)
Standard InChI Key: SQOHNJJQHFGYLO-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: Unknown | 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: 307.36 | Molecular Weight (Monoisotopic): 307.1433 | AlogP: 1.67 | #Rotatable Bonds: 2 |
| Polar Surface Area: 73.91 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.44 | CX Basic pKa: 7.82 | CX LogP: 1.60 | CX LogD: 1.04 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.76 | Np Likeness Score: -1.38 |
| 1. Carbo A,Gandour RD,Hontecillas R,Philipson N,Uren A,Bassaganya-Riera J. (2016) An N,N-Bis(benzimidazolylpicolinoyl)piperazine (BT-11): A Novel Lanthionine Synthetase C-Like 2-Based Therapeutic for Inflammatory Bowel Disease., 59 (22.0): [PMID:27933891] [10.1021/acs.jmedchem.6b00412] |
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