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ID: ALA2261616
Max Phase: Preclinical
Molecular Formula: C15H7ClN4O2
Molecular Weight: 310.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(NC2=C(Cl)C(=O)c3ncncc3C2=O)cc1
Standard InChI: InChI=1S/C15H7ClN4O2/c16-11-13(20-9-3-1-8(5-17)2-4-9)14(21)10-6-18-7-19-12(10)15(11)22/h1-4,6-7,20H
Standard InChI Key: KACIYAGQRYIJOA-UHFFFAOYSA-N
Associated Targets(Human)
HCT-15 51914 Activities
XF498 12972 Activities
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SK-MEL-2 46422 Activities
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SK-OV-3 52876 Activities
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A549 127892 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
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Properties
| Molecular Weight: 310.70 | Molecular Weight (Monoisotopic): 310.0258 | AlogP: 2.29 | #Rotatable Bonds: 2 |
| Polar Surface Area: 95.74 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.89 | CX Basic pKa: | CX LogP: 1.12 | CX LogD: 1.12 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.91 | Np Likeness Score: -0.98 |
References
| 1. Ryu C, Yi Y, Choi IH, Chae MJ, Han J, Jung O, Lee C. (2004) Synthesis and Cytotoxic Activity of 6-(Substituted-Phenyl)Amino-5,8-Quinazolinediones, 13 (5): [10.1007/s00044-004-0032-8] |
Source
Source(1):