Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4797327
Max Phase: Preclinical
Molecular Formula: C22H22N8
Molecular Weight: 398.47
Molecule Type: Unknown
Associated Items:
ID: ALA4797327
Max Phase: Preclinical
Molecular Formula: C22H22N8
Molecular Weight: 398.47
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1cn2c(n1)c(C#N)c(C)c1cnc(Nc3ccc(N4CCNCC4)cc3)nc12
Standard InChI: InChI=1S/C22H22N8/c1-14-13-30-20(26-14)18(11-23)15(2)19-12-25-22(28-21(19)30)27-16-3-5-17(6-4-16)29-9-7-24-8-10-29/h3-6,12-13,24H,7-10H2,1-2H3,(H,25,27,28)
Standard InChI Key: KVOCJNGEVONQQF-UHFFFAOYSA-N
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: Unknown | 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: 398.47 | Molecular Weight (Monoisotopic): 398.1967 | AlogP: 2.92 | #Rotatable Bonds: 3 |
Polar Surface Area: 94.17 | Molecular Species: BASE | HBA: 8 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 8.91 | CX LogP: 2.41 | CX LogD: 0.89 |
Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.55 | Np Likeness Score: -1.50 |
1. Shi C,Wang Q,Liao X,Ge H,Huo G,Zhang L,Chen N,Zhai X,Hong Y,Wang L,Wang Z,Shi W,Mao Y,Yu J,Ke Y,Xia G. (2020) Discovery of a novel series of imidazo[1',2':1,6]pyrido[2,3-d]pyrimidin derivatives as potent cyclin-dependent kinase 4/6 inhibitors., 193 [PMID:32200202] [10.1016/j.ejmech.2020.112239] |
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