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ID: ALA193167
Max Phase: Preclinical
Molecular Formula: C25H30N6O2
Molecular Weight: 446.56
Molecule Type: Small molecule
Associated Items:
ID: ALA193167
Max Phase: Preclinical
Molecular Formula: C25H30N6O2
Molecular Weight: 446.56
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCCCC4)cn3)nc2n(C2CCCC2)c1=O
Standard InChI: InChI=1S/C25H30N6O2/c1-16-20-15-27-25(28-21-11-10-19(14-26-21)30-12-6-3-7-13-30)29-23(20)31(18-8-4-5-9-18)24(33)22(16)17(2)32/h10-11,14-15,18H,3-9,12-13H2,1-2H3,(H,26,27,28,29)
Standard InChI Key: HOSSGPJLIMSTBP-UHFFFAOYSA-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: 446.56 | Molecular Weight (Monoisotopic): 446.2430 | AlogP: 4.55 | #Rotatable Bonds: 5 |
Polar Surface Area: 93.01 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 11.35 | CX Basic pKa: 3.54 | CX LogP: 4.16 | CX LogD: 4.16 |
Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.57 | Np Likeness Score: -1.11 |
1. Toogood PL, Harvey PJ, Repine JT, Sheehan DJ, VanderWel SN, Zhou H, Keller PR, McNamara DJ, Sherry D, Zhu T, Brodfuehrer J, Choi C, Barvian MR, Fry DW.. (2005) Discovery of a potent and selective inhibitor of cyclin-dependent kinase 4/6., 48 (7): [PMID:15801831] [10.1021/jm049354h] |
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