ID: ALA3655766
Chembl Id: CHEMBL3655766
PubChem CID: 57463052
Max Phase: Preclinical
Molecular Formula: C20H27N7O
Molecular Weight: 381.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@H](Nc1nc(NCc2cccnc2)c2ncn(CC3CC3)c2n1)[C@@H](C)O
Standard InChI: InChI=1S/C20H27N7O/c1-3-16(13(2)28)24-20-25-18(22-10-15-5-4-8-21-9-15)17-19(26-20)27(12-23-17)11-14-6-7-14/h4-5,8-9,12-14,16,28H,3,6-7,10-11H2,1-2H3,(H2,22,24,25,26)/t13-,16+/m1/s1
Standard InChI Key: BZUYVWAZFWOBLI-CJNGLKHVSA-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: 381.48 | Molecular Weight (Monoisotopic): 381.2277 | AlogP: 2.81 | #Rotatable Bonds: 9 |
| 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: 5.36 | CX LogP: 2.10 | CX LogD: 2.10 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.52 | Np Likeness Score: -0.97 |
| 1. (2013) Trisubstituted purine derivatives, |
Source(1):
