ID: ALA3219802
Chembl Id: CHEMBL3219802
PubChem CID: 86280653
Max Phase: Preclinical
Molecular Formula: C13H14N4O
Molecular Weight: 242.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1CN=C(NCCc2c[nH]c3ccccc23)N1
Standard InChI: InChI=1S/C13H14N4O/c18-12-8-16-13(17-12)14-6-5-9-7-15-11-4-2-1-3-10(9)11/h1-4,7,15H,5-6,8H2,(H2,14,16,17,18)
Standard InChI Key: YCXOBGAYSUPNJB-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 242.28 | Molecular Weight (Monoisotopic): 242.1168 | AlogP: 0.79 | #Rotatable Bonds: 3 |
| Polar Surface Area: 69.28 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.30 | CX Basic pKa: 6.00 | CX LogP: 1.01 | CX LogD: 0.99 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.74 | Np Likeness Score: -0.33 |
| 1. Ferretti P, U KP, Vagaska B, Merchant R, Matthews CJ, Marson CM. (2013) Discovery of a structurally novel, drug-like and potent inhibitor of peptidylarginine deiminase, 4 (7): [10.1039/C3MD00091E] |
Source(1):
