ID: ALA3655771
Chembl Id: CHEMBL3655771
PubChem CID: 25020435
Max Phase: Preclinical
Molecular Formula: C21H31N7O
Molecular Weight: 397.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@H](Nc1nc(NCc2cc(C)nc(C)c2)c2ncn(C(C)C)c2n1)[C@@H](C)O
Standard InChI: InChI=1S/C21H31N7O/c1-7-17(15(6)29)25-21-26-19(18-20(27-21)28(11-23-18)12(2)3)22-10-16-8-13(4)24-14(5)9-16/h8-9,11-12,15,17,29H,7,10H2,1-6H3,(H2,22,25,26,27)/t15-,17+/m1/s1
Standard InChI Key: KGPDSYGBPTVYJV-WBVHZDCISA-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: 397.53 | Molecular Weight (Monoisotopic): 397.2590 | AlogP: 3.60 | #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: 6.48 | CX LogP: 2.35 | CX LogD: 2.31 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.53 | Np Likeness Score: -0.68 |
| 1. (2013) Trisubstituted purine derivatives, |
Source(1):
