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ID: ALA3786498
Max Phase: Preclinical
Molecular Formula: C16H12N8OS
Molecular Weight: 364.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc2c(/C=N/c3ncccn3)n[nH]c2c1)Nc1nccs1
Standard InChI: InChI=1S/C16H12N8OS/c25-15(22-16-19-6-7-26-16)21-10-2-3-11-12(8-10)23-24-13(11)9-20-14-17-4-1-5-18-14/h1-9H,(H,23,24)(H2,19,21,22,25)/b20-9+
Standard InChI Key: BRWPEKHABDWLLK-AWQFTUOYSA-N
Associated Targets(Human)
HT-29 80576 Activities
MDA-MB-435 38290 Activities
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A549 127892 Activities
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Associated Targets(non-human)
Chorioallantoic membrane 375 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: 364.39 | Molecular Weight (Monoisotopic): 364.0855 | AlogP: 3.20 | #Rotatable Bonds: 4 |
| Polar Surface Area: 120.84 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.32 | CX Basic pKa: 0.95 | CX LogP: 3.09 | CX LogD: 2.77 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.48 | Np Likeness Score: -1.96 |
References
| 1. Yang Z, Fang Z, He W, Wang Z, Gan H, Tian Q, Guo K.. (2016) Identification of inhibitors for vascular endothelial growth factor receptor by using dynamic combinatorial chemistry., 26 (7): [PMID:26920800] [10.1016/j.bmcl.2016.02.063] |
Source
Source(1):