ID: ALA3983350
Chembl Id: CHEMBL3983350
PubChem CID: 86727677
Max Phase: Preclinical
Molecular Formula: C22H31N9O4
Molecular Weight: 485.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCn1nc(C2CCN(C(=O)[C@H](O)CO)CC2)nc1-c1cnc(N)c(-c2nnc(C(C)(C)C)o2)n1
Standard InChI: InChI=1S/C22H31N9O4/c1-5-31-18(26-17(29-31)12-6-8-30(9-7-12)20(34)14(33)11-32)13-10-24-16(23)15(25-13)19-27-28-21(35-19)22(2,3)4/h10,12,14,32-33H,5-9,11H2,1-4H3,(H2,23,24)/t14-/m1/s1
Standard InChI Key: URNSXQYERGOJHT-CQSZACIVSA-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: 485.55 | Molecular Weight (Monoisotopic): 485.2499 | AlogP: 0.74 | #Rotatable Bonds: 6 |
| Polar Surface Area: 182.20 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.41 | CX Basic pKa: 1.07 | CX LogP: 0.11 | CX LogD: 0.11 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.45 | Np Likeness Score: -0.87 |
| 1. (2015) Chemical compounds, |
Source(1):
