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ID: ALA1922219
Max Phase: Preclinical
Molecular Formula: C19H27N7O
Molecular Weight: 369.47
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): CCT68127
Synonyms from Alternative Forms(1):
Canonical SMILES: CC[C@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)[C@@H](C)O
Standard InChI: InChI=1S/C19H27N7O/c1-5-15(13(4)27)23-19-24-17(21-10-14-7-6-8-20-9-14)16-18(25-19)26(11-22-16)12(2)3/h6-9,11-13,15,27H,5,10H2,1-4H3,(H2,21,23,24,25)/t13-,15+/m1/s1
Standard InChI Key: SCACHXWSWJBIHG-HIFRSBDPSA-N
Associated Targets(Human)
CCNE1 Tchem Cyclin-dependent kinase 2/cyclin E1 (1877 Activities)
CCNT1 Tchem CDK9/cyclin T1 (2643 Activities)
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HCT-116 (91556 Activities)
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HT-29 (80576 Activities)
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CDK7 Tchem Cyclin-dependent kinase 7 (1512 Activities)
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CDK9 Tchem Cyclin-dependent kinase 9 (2495 Activities)
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CDK1 Tchem Cyclin-dependent kinase 1 (3927 Activities)
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CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)
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PRKACA Tchem cAMP-dependent protein kinase alpha-catalytic subunit (3475 Activities)
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MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
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CDK4 Tclin Cyclin-dependent kinase 4 (2749 Activities)
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CDK6 Tclin Cyclin-dependent kinase 6 (1724 Activities)
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CDK5 Tchem Cyclin-dependent kinase 5 (3021 Activities)
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Associated Targets(non-human)
Mus musculus (284745 Activities)
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 369.47 | Molecular Weight (Monoisotopic): 369.2277 | AlogP: 2.99 | #Rotatable Bonds: 8 |
| Polar Surface Area: 100.78 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.35 | CX LogP: 2.09 | CX LogD: 2.09 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.56 | Np Likeness Score: -0.92 |
References
| 1. Wilson SC, Atrash B, Barlow C, Eccles S, Fischer PM, Hayes A, Kelland L, Jackson W, Jarman M, Mirza A, Moreno J, Nutley BP, Raynaud FI, Sheldrake P, Walton M, Westwood R, Whittaker S, Workman P, McDonald E.. (2011) Design, synthesis and biological evaluation of 6-pyridylmethylaminopurines as CDK inhibitors., 19 (22): [PMID:21982796] [10.1016/j.bmc.2011.08.051] |
| 2. (2014) Purine derivatives, |
| 3. Huang Z, Wang T, Wang C, Fan Y.. (2022) CDK9 inhibitors in cancer research., 13 (6.0): [PMID:35814933] [10.1039/d2md00040g] |
Source
Source(2):