ID: ALA3640644
Chembl Id: CHEMBL3640644
PubChem CID: 44464614
Max Phase: Preclinical
Molecular Formula: C14H17N9O
Molecular Weight: 327.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)C1CN(c2cc(-n3[nH]cc(-n4ccnn4)c3=O)ncn2)C1
Standard InChI: InChI=1S/C14H17N9O/c1-20(2)10-7-21(8-10)12-5-13(16-9-15-12)23-14(24)11(6-18-23)22-4-3-17-19-22/h3-6,9-10,18H,7-8H2,1-2H3
Standard InChI Key: ARDATQFYPQIXGM-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: 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: 327.35 | Molecular Weight (Monoisotopic): 327.1556 | AlogP: -0.71 | #Rotatable Bonds: 4 |
| Polar Surface Area: 100.76 | Molecular Species: ACID | HBA: 9 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.19 | CX Basic pKa: 8.11 | CX LogP: -1.45 | CX LogD: -1.40 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.68 | Np Likeness Score: -1.47 |
| 1. (2013) Substituted dihydropyrazolones and their use, |
Source(1):
