| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4531006
Max Phase: Preclinical
Molecular Formula: C11H9Br2N5O2
Molecular Weight: 403.03
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N=C1NC(=O)/C(=C2/CCNC(=O)c3[nH]c(Br)c(Br)c32)N1
Standard InChI: InChI=1S/C11H9Br2N5O2/c12-5-4-3(6-10(20)18-11(14)17-6)1-2-15-9(19)7(4)16-8(5)13/h16H,1-2H2,(H,15,19)(H3,14,17,18,20)/b6-3+
Standard InChI Key: ZITKTAJHKVYGTC-ZZXKWVIFSA-N
Associated Targets(Human)
EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
ERBB2 Tclin Receptor protein-tyrosine kinase erbB-2 (7851 Activities)
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CDK4 Tclin Cyclin-dependent kinase 4 (2749 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
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: 403.03 | Molecular Weight (Monoisotopic): 400.9123 | AlogP: 1.04 | #Rotatable Bonds: 0 |
| Polar Surface Area: 109.87 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.39 | CX Basic pKa: 2.23 | CX LogP: -0.06 | CX LogD: -0.06 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.42 | Np Likeness Score: 1.53 |
References
| 1. Yin B, Fang DM, Zhou XL, Gao F.. (2019) Natural products as important tyrosine kinase inhibitors., 182 [PMID:31494475] [10.1016/j.ejmech.2019.111664] |
| 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] |
Source
Source(1):