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ID: ALA4540303
Max Phase: Preclinical
Molecular Formula: C24H25BrN8O6
Molecular Weight: 601.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc2c(Nc3ccc(C)c(Br)c3)ncnc2cc1OCCOCCNC(=O)Cn1cnc([N+](=O)[O-])n1
Standard InChI: InChI=1S/C24H25BrN8O6/c1-15-3-4-16(9-18(15)25)30-23-17-10-20(37-2)21(11-19(17)27-13-28-23)39-8-7-38-6-5-26-22(34)12-32-14-29-24(31-32)33(35)36/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,26,34)(H,27,28,30)
Standard InChI Key: CIGDLWJIFWLWPZ-UHFFFAOYSA-N
Associated Targets(Human)
NCI-H446 443 Activities
A549 127892 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Epidermal growth factor receptor erbB1 33727 Activities
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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: 601.42 | Molecular Weight (Monoisotopic): 600.1080 | AlogP: 3.16 | #Rotatable Bonds: 13 |
| Polar Surface Area: 168.45 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 5.08 | CX LogP: 3.44 | CX LogD: 3.44 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.13 | Np Likeness Score: -1.71 |
References
| 1. Wei H, Duan Y, Gou W, Cui J, Ning H, Li D, Qin Y, Liu Q, Li Y.. (2019) Design, synthesis and biological evaluation of novel 4-anilinoquinazoline derivatives as hypoxia-selective EGFR and VEGFR-2 dual inhibitors., 181 [PMID:31387063] [10.1016/j.ejmech.2019.07.055] |
Source
Source(1):