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ID: ALA5290005
Max Phase: Preclinical
Molecular Formula: C25H19ClFN5O
Molecular Weight: 459.91
Associated Items:
Representations
Canonical SMILES: CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(Cl)c3F)cc2)nc2cnccc12)C(N)=O
Standard InChI: InChI=1S/C25H19ClFN5O/c1-2-20(25(29)33)31-24-17-10-11-30-13-21(17)32-23(18(24)12-28)15-8-6-14(7-9-15)16-4-3-5-19(26)22(16)27/h3-11,13,20H,2H2,1H3,(H2,29,33)(H,31,32)/t20-/m1/s1
Standard InChI Key: LACMSNCHWBQXEK-HXUWFJFHSA-N
Associated Targets(Human)
PIP4K2A Tbio Phosphatidylinositol-5-phosphate 4-kinase type-2 alpha (1501 Activities)
KCNH2 Tclin HERG (29587 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP2C8 Tchem Cytochrome P450 2C8 (1492 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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THP-1 (11052 Activities)
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EBC-1 (148 Activities)
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NCI-H460 (60772 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 459.91 | Molecular Weight (Monoisotopic): 459.1262 | AlogP: 5.30 | #Rotatable Bonds: 6 |
| Polar Surface Area: 104.69 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.32 | CX LogP: 4.43 | CX LogD: 4.43 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.41 | Np Likeness Score: -1.08 |
References
| 1. Wortmann L, Bräuer N, Holton SJ, Irlbacher H, Weiske J, Lechner C, Meier R, Karén J, Siöberg CB, Pütter V, Christ CD, Ter Laak A, Lienau P, Lesche R, Nicke B, Cheung SH, Bauser M, Haegebarth A, von Nussbaum F, Mumberg D, Lemos C.. (2021) Discovery and Characterization of the Potent and Highly Selective 1,7-Naphthyridine-Based Inhibitors BAY-091 and BAY-297 of the Kinase PIP4K2A., 64 (21.0): [PMID:34699202] [10.1021/acs.jmedchem.1c01245] |
Source
Source(1):