ID: ALA3655772
Chembl Id: CHEMBL3655772
PubChem CID: 25020436
Max Phase: Preclinical
Molecular Formula: C20H26F3N7O
Molecular Weight: 437.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@H](Nc1nc(NCc2ccc(C(F)(F)F)nc2)c2ncn(C(C)C)c2n1)[C@@H](C)O
Standard InChI: InChI=1S/C20H26F3N7O/c1-5-14(12(4)31)27-19-28-17(16-18(29-19)30(10-26-16)11(2)3)25-9-13-6-7-15(24-8-13)20(21,22)23/h6-8,10-12,14,31H,5,9H2,1-4H3,(H2,25,27,28,29)/t12-,14+/m1/s1
Standard InChI Key: YFCGHMHGBHKLKH-OCCSQVGLSA-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: 437.47 | Molecular Weight (Monoisotopic): 437.2151 | AlogP: 4.00 | #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: 5.20 | CX LogP: 3.36 | CX LogD: 3.35 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.49 | Np Likeness Score: -1.00 |
| 1. (2013) Trisubstituted purine derivatives, |
Source(1):
