ID: ALA3655768
Chembl Id: CHEMBL3655768
PubChem CID: 25020382
Max Phase: Preclinical
Molecular Formula: C17H28N6O
Molecular Weight: 332.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@H](Nc1nc(NCC2CC2)c2ncn(C(C)C)c2n1)[C@@H](C)O
Standard InChI: InChI=1S/C17H28N6O/c1-5-13(11(4)24)20-17-21-15(18-8-12-6-7-12)14-16(22-17)23(9-19-14)10(2)3/h9-13,24H,5-8H2,1-4H3,(H2,18,20,21,22)/t11-,13+/m1/s1
Standard InChI Key: ZSHLDYRMMYPQTP-YPMHNXCESA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 332.45 | Molecular Weight (Monoisotopic): 332.2325 | AlogP: 2.80 | #Rotatable Bonds: 8 |
| Polar Surface Area: 87.89 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.24 | CX LogP: 2.37 | CX LogD: 2.36 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.69 | Np Likeness Score: -0.55 |
| 1. (2013) Trisubstituted purine derivatives, |
Source(1):
