ID: ALA3655764
Chembl Id: CHEMBL3655764
PubChem CID: 25020379
Max Phase: Preclinical
Molecular Formula: C20H27ClN6O
Molecular Weight: 402.93
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@H](Nc1nc(NCc2cccc(Cl)c2)c2ncn(C(C)C)c2n1)[C@@H](C)O
Standard InChI: InChI=1S/C20H27ClN6O/c1-5-16(13(4)28)24-20-25-18(22-10-14-7-6-8-15(21)9-14)17-19(26-20)27(11-23-17)12(2)3/h6-9,11-13,16,28H,5,10H2,1-4H3,(H2,22,24,25,26)/t13-,16+/m1/s1
Standard InChI Key: RMHPTNZDIDOFNC-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: 402.93 | Molecular Weight (Monoisotopic): 402.1935 | AlogP: 4.24 | #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: 5.20 | CX LogP: 3.91 | CX LogD: 3.91 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.52 | Np Likeness Score: -1.01 |
| 1. (2013) Trisubstituted purine derivatives, |
Source(1):
