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ID: ALA426818
Max Phase: Preclinical
Molecular Formula: C25H30N6O3
Molecular Weight: 462.55
Molecule Type: Small molecule
Associated Items:
ID: ALA426818
Max Phase: Preclinical
Molecular Formula: C25H30N6O3
Molecular Weight: 462.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O
Standard InChI: InChI=1S/C25H30N6O3/c1-16-20-15-27-25(28-17-7-9-18(10-8-17)30-13-11-26-12-14-30)29-22(20)31(19-5-3-4-6-19)23(32)21(16)24(33)34-2/h7-10,15,19,26H,3-6,11-14H2,1-2H3,(H,27,28,29)
Standard InChI Key: UGPPBMDIMQEVBD-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: 462.55 | Molecular Weight (Monoisotopic): 462.2379 | AlogP: 3.15 | #Rotatable Bonds: 5 |
Polar Surface Area: 101.38 | Molecular Species: BASE | HBA: 9 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 8.91 | CX LogP: 3.44 | CX LogD: 1.92 |
Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.56 | Np Likeness Score: -1.06 |
1. VanderWel SN, Harvey PJ, McNamara DJ, Repine JT, Keller PR, Quin J, Booth RJ, Elliott WL, Dobrusin EM, Fry DW, Toogood PL.. (2005) Pyrido[2,3-d]pyrimidin-7-ones as specific inhibitors of cyclin-dependent kinase 4., 48 (7): [PMID:15801830] [10.1021/jm049355+] |
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