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ID: ALA592192
Max Phase: Preclinical
Molecular Formula: C18H18N4O5
Molecular Weight: 370.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)NCCc1n[nH]c2c1C(=O)C=C(Nc1ccccc1OC)C2=O
Standard InChI: InChI=1S/C18H18N4O5/c1-26-14-6-4-3-5-10(14)20-12-9-13(23)15-11(7-8-19-18(25)27-2)21-22-16(15)17(12)24/h3-6,9,20H,7-8H2,1-2H3,(H,19,25)(H,21,22)
Standard InChI Key: UFVDWNKZJYZYTB-UHFFFAOYSA-N
Associated Targets(Human)
Carbonyl reductase [NADPH] 1 138 Activities
MDA-N 28205 Activities
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SN12C 47755 Activities
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OVCAR-5 45555 Activities
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SF-295 48000 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: 370.37 | Molecular Weight (Monoisotopic): 370.1277 | AlogP: 1.69 | #Rotatable Bonds: 6 |
| Polar Surface Area: 122.41 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.13 | CX Basic pKa: 0.48 | CX LogP: 0.36 | CX LogD: -0.08 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.71 | Np Likeness Score: -0.30 |
References
| 1. Berhe S, Slupe A, Luster C, Charlier HA, Warner DL, Zalkow LH, Burgess EM, Enwerem NM, Bakare O.. (2010) Synthesis of 3-[(N-carboalkoxy)ethylamino]-indazole-dione derivatives and their biological activities on human liver carbonyl reductase., 18 (1): [PMID:19959367] [10.1016/j.bmc.2009.11.011] |
| 2. PubChem BioAssay data set, |
Source
Source(2):