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ID: ALA1242367
Max Phase: Preclinical
Molecular Formula: C27H32N6O
Molecular Weight: 456.59
Molecule Type: Small molecule
Associated Items:
ID: ALA1242367
Max Phase: Preclinical
Molecular Formula: C27H32N6O
Molecular Weight: 456.59
Molecule Type: Small molecule
Associated Items:
Synonyms (1): CGP-082996
Synonyms from Alternative Forms(1):
Canonical SMILES: CCNc1cc(N[C@H]2CC[C@@H](O)CC2)nc(Nc2ccc3c(ccn3Cc3ccccc3)c2)n1
Standard InChI: InChI=1S/C27H32N6O/c1-2-28-25-17-26(29-21-8-11-23(34)12-9-21)32-27(31-25)30-22-10-13-24-20(16-22)14-15-33(24)18-19-6-4-3-5-7-19/h3-7,10,13-17,21,23,34H,2,8-9,11-12,18H2,1H3,(H3,28,29,30,31,32)/t21-,23+
Standard InChI Key: YVXCDLCJCIDFHE-DKXQDJALSA-N
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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: 456.59 | Molecular Weight (Monoisotopic): 456.2638 | AlogP: 5.37 | #Rotatable Bonds: 8 |
Polar Surface Area: 87.03 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
#RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 13.27 | CX Basic pKa: 5.09 | CX LogP: 5.12 | CX LogD: 5.12 |
Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.29 | Np Likeness Score: -1.16 |
1. Sridhar J, Akula N, Pattabiraman N.. (2006) Selectivity and potency of cyclin-dependent kinase inhibitors., 8 (1): [PMID:16584130] [10.1208/aapsj080125] |
2. Genomics of Drug Sensitity in Cancer screening data, Wellcome Trust Sanger Institute, [10.6019/CHEMBL1201861] |
3. Reddy MV, Akula B, Cosenza SC, Athuluridivakar S, Mallireddigari MR, Pallela VR, Billa VK, Subbaiah DR, Bharathi EV, Vasquez-Del Carpio R, Padgaonkar A, Baker SJ, Reddy EP.. (2014) Discovery of 8-cyclopentyl-2-[4-(4-methyl-piperazin-1-yl)-phenylamino]-7-oxo-7,8-dihydro-pyrido[2,3-d]pyrimidine-6-carbonitrile (7x) as a potent inhibitor of cyclin-dependent kinase 4 (CDK4) and AMPK-related kinase 5 (ARK5)., 57 (3): [PMID:24417566] [10.1021/jm401073p] |
Source(2):