ID: ALA3655770
Chembl Id: CHEMBL3655770
PubChem CID: 25020384
Max Phase: Preclinical
Molecular Formula: C19H27N7O
Molecular Weight: 369.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@H](Nc1nc(NCc2ccncc2)c2ncn(C(C)C)c2n1)[C@@H](C)O
Standard InChI: InChI=1S/C19H27N7O/c1-5-15(13(4)27)23-19-24-17(21-10-14-6-8-20-9-7-14)16-18(25-19)26(11-22-16)12(2)3/h6-9,11-13,15,27H,5,10H2,1-4H3,(H2,21,23,24,25)/t13-,15+/m1/s1
Standard InChI Key: AHNKZHOSFCUALJ-HIFRSBDPSA-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 |
|---|
| Molecular Weight: 369.47 | Molecular Weight (Monoisotopic): 369.2277 | AlogP: 2.99 | #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: 5.42 | CX LogP: 2.09 | CX LogD: 2.09 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.56 | Np Likeness Score: -0.75 |
| 1. (2013) Trisubstituted purine derivatives, |
Source(1):
