ID: ALA3655773
Chembl Id: CHEMBL3655773
PubChem CID: 25020437
Max Phase: Preclinical
Molecular Formula: C20H29N7O
Molecular Weight: 383.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@H](Nc1nc(NCc2cccc(C)n2)c2ncn(C(C)C)c2n1)[C@@H](C)O
Standard InChI: InChI=1S/C20H29N7O/c1-6-16(14(5)28)24-20-25-18(21-10-15-9-7-8-13(4)23-15)17-19(26-20)27(11-22-17)12(2)3/h7-9,11-12,14,16,28H,6,10H2,1-5H3,(H2,21,24,25,26)/t14-,16+/m1/s1
Standard InChI Key: JYLHONINWOWQPB-ZBFHGGJFSA-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: 383.50 | Molecular Weight (Monoisotopic): 383.2434 | AlogP: 3.29 | #Rotatable Bonds: 8 |
| Polar Surface Area: 100.78 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.21 | CX LogP: 2.30 | CX LogD: 2.30 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.55 | Np Likeness Score: -1.03 |
| 1. (2013) Trisubstituted purine derivatives, |
Source(1):
