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ID: ALA589630
Max Phase: Preclinical
Molecular Formula: C24H17F2N3O3
Molecular Weight: 433.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)[nH]c(C(=O)c2c(F)cccc2F)c1N
Standard InChI: InChI=1S/C24H17F2N3O3/c25-16-7-4-8-17(26)18(16)23(30)22-20(27)19(24(28)31)21(29-22)13-9-11-15(12-10-13)32-14-5-2-1-3-6-14/h1-12,29H,27H2,(H2,28,31)
Standard InChI Key: HNWZKSBXLQWJOE-UHFFFAOYSA-N
Associated Targets(Human)
LCK Tclin Tyrosine-protein kinase LCK (9212 Activities)
SRC Tclin Tyrosine-protein kinase SRC (10310 Activities)
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CSK Tchem Tyrosine-protein kinase CSK (2395 Activities)
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ZAP70 Tchem Tyrosine-protein kinase ZAP-70 (2189 Activities)
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MAP2K1 Tclin Dual specificity mitogen-activated protein kinase kinase 1 (4127 Activities)
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AKT1 Tchem Serine/threonine-protein kinase AKT (9192 Activities)
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ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
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CDK1 Tchem Cyclin-dependent kinase 1 (3927 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: 433.41 | Molecular Weight (Monoisotopic): 433.1238 | AlogP: 4.66 | #Rotatable Bonds: 6 |
| Polar Surface Area: 111.20 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.81 | CX Basic pKa: | CX LogP: 5.11 | CX LogD: 5.11 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.38 | Np Likeness Score: -0.68 |
References
| 1. Takayama T, Umemiya H, Amada H, Yabuuchi T, Shiozawa F, Katakai H, Takaoka A, Yamaguchi A, Endo M, Sato M.. (2010) Pyrrole derivatives as potent inhibitors of lymphocyte-specific kinase: Structure, synthesis, and SAR., 20 (1): [PMID:19945869] [10.1016/j.bmcl.2009.11.014] |
| 2. Ahmad S, Alam O, Naim MJ, Shaquiquzzaman M, Alam MM, Iqbal M.. (2018) Pyrrole: An insight into recent pharmacological advances with structure activity relationship., 157 [PMID:30119011] [10.1016/j.ejmech.2018.08.002] |
Source
Source(1):