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ID: ALA4441405
Max Phase: Preclinical
Molecular Formula: C31H34ClN7O2
Molecular Weight: 572.11
Molecule Type: Unknown
Associated Items:
ID: ALA4441405
Max Phase: Preclinical
Molecular Formula: C31H34ClN7O2
Molecular Weight: 572.11
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
Standard InChI: InChI=1S/C31H34ClN7O2/c1-39(2)16-6-11-28(40)35-21-14-12-20(13-15-21)30(41)36-22-7-5-8-23(17-22)37-31-34-19-26(32)29(38-31)25-18-33-27-10-4-3-9-24(25)27/h3-4,6,9-15,18-19,22-23,33H,5,7-8,16-17H2,1-2H3,(H,35,40)(H,36,41)(H,34,37,38)/b11-6+/t22-,23+/m0/s1
Standard InChI Key: DLISTLYUFVETPG-YPCZXWAUSA-N
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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: 572.11 | Molecular Weight (Monoisotopic): 571.2463 | AlogP: 5.49 | #Rotatable Bonds: 9 |
Polar Surface Area: 115.04 | Molecular Species: BASE | HBA: 6 | HBD: 4 |
#RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 13.77 | CX Basic pKa: 8.81 | CX LogP: 4.65 | CX LogD: 3.23 |
Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.20 | Np Likeness Score: -0.88 |
1. Sánchez-Martínez C, Lallena MJ, Sanfeliciano SG, de Dios A.. (2019) Cyclin dependent kinase (CDK) inhibitors as anticancer drugs: Recent advances (2015-2019)., 29 (20): [PMID:31477350] [10.1016/j.bmcl.2019.126637] |
2. Diab S, Yu M, Wang S.. (2020) CDK7 Inhibitors in Cancer Therapy: The Sweet Smell of Success?, 63 (14): [PMID:32150405] [10.1021/acs.jmedchem.9b01985] |
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