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ID: ALA481333
Max Phase: Preclinical
Molecular Formula: C15H13N5O2
Molecular Weight: 295.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c4ccccc4c32)N1
Standard InChI: InChI=1S/C15H13N5O2/c16-15-19-11(14(22)20-15)8-5-6-17-13(21)12-10(8)7-3-1-2-4-9(7)18-12/h1-4,18H,5-6H2,(H,17,21)(H3,16,19,20,22)/b11-8-
Standard InChI Key: SMPPSGXPGZSJCP-FLIBITNWSA-N
Associated Targets(Human)
CDK1 Tchem Cyclin-dependent kinase 1/cyclin B (899 Activities)
CDK5 Tchem Cyclin-dependent kinase 5/CDK5 activator 1 (3697 Activities)
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CHEK1 Tchem Serine/threonine-protein kinase Chk1 (6846 Activities)
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CHEK2 Tchem Serine/threonine-protein kinase Chk2 (4015 Activities)
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THP-1 (11052 Activities)
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Jurkat (10389 Activities)
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HEK-293T (167025 Activities)
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U2OS (164939 Activities)
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Fibroblast (163371 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: 295.30 | Molecular Weight (Monoisotopic): 295.1069 | AlogP: 0.46 | #Rotatable Bonds: 0 |
| Polar Surface Area: 112.37 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.80 | CX Basic pKa: 5.08 | CX LogP: -0.67 | CX LogD: -0.68 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.53 | Np Likeness Score: 0.83 |
References
| 1. Akunuri R, Vadakattu M, Bujji S, Veerareddy V, Madhavi YV, Nanduri S.. (2021) Fused-azepinones: Emerging scaffolds of medicinal importance., 220 [PMID:33901899] [10.1016/j.ejmech.2021.113445] |
| 2. Mahamed S, Motal R, Govender T, Dlamini N, Khuboni K, Hadeb Z, Shaik BB, Moodley K, Balaso Mohite S, Karpoormath R.. (2023) A concise review on marine bromopyrrole alkaloids as anticancer agents., 80 [PMID:36496202] [10.1016/j.bmcl.2022.129102] |
| 3. EUbOPEN. (2023) EUbOPEN Chemogenomics Library - IncuCyte, [10.6019/CHEMBL5303304] |
Source
Source(2):