ID: ALA57819
Chembl Id: CHEMBL57819
Cas Number: 14151-19-0
PubChem CID: 253693
Max Phase: Preclinical
Molecular Formula: C10H8N2O3
Molecular Weight: 204.19
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC1=C(N)C(=O)c2ncccc2C1=O
Standard InChI: InChI=1S/C10H8N2O3/c1-15-10-6(11)9(14)7-5(8(10)13)3-2-4-12-7/h2-4H,11H2,1H3
Standard InChI Key: NLVITWPVYZJFCX-UHFFFAOYSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 204.19 | Molecular Weight (Monoisotopic): 204.0535 | AlogP: 0.28 | #Rotatable Bonds: 1 |
| Polar Surface Area: 82.28 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.29 | CX LogP: -0.90 | CX LogD: -0.90 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.71 | Np Likeness Score: 0.80 |
| 1. Boger DL, Yasuda M, Mitscher LA, Drake SD, Kitos PA, Thompson SC.. (1987) Streptonigrin and lavendamycin partial structures. Probes for the minimum, potent pharmacophore of streptonigrin, lavendamycin, and synthetic quinoline-5,8-diones., 30 (10): [PMID:3656364] [10.1021/jm00393a040] |
| 2. Dreyton CJ, Anderson ED, Subramanian V, Boger DL, Thompson PR.. (2014) Insights into the mechanism of streptonigrin-induced protein arginine deiminase inactivation., 22 (4): [PMID:24440480] [10.1016/j.bmc.2013.12.064] |
| 3. (2013) Chemical agents for the prevention of inhibition or tumor metastasis, |
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