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ID: ALA4083412
Max Phase: Preclinical
Molecular Formula: C11H8BrNO3
Molecular Weight: 282.09
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N\O)c1cc2cc(Br)ccc2oc1=O
Standard InChI: InChI=1S/C11H8BrNO3/c1-6(13-15)9-5-7-4-8(12)2-3-10(7)16-11(9)14/h2-5,15H,1H3/b13-6+
Standard InChI Key: RKYDEELLDNWAII-AWNIVKPZSA-N
Associated Targets(Human)
ALDH2 Tclin Aldehyde dehydrogenase (509 Activities)
ALDH3A1 Tchem Aldehyde dehydrogenase dimeric NADP-preferring (307 Activities)
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ALDH1A3 Tchem Aldehyde dehydrogenase 1A3 (336 Activities)
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ALDH1A2 Tchem Retinal dehydrogenase 2 (226 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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ALDH1B1 Tchem Aldehyde dehydrogenase X (80 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: 282.09 | Molecular Weight (Monoisotopic): 280.9688 | AlogP: 2.75 | #Rotatable Bonds: 1 |
| Polar Surface Area: 62.80 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.27 | CX Basic pKa: | CX LogP: 2.48 | CX LogD: 2.11 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.38 | Np Likeness Score: -0.59 |
References
| 1. Buchman CD, Hurley TD.. (2017) Inhibition of the Aldehyde Dehydrogenase 1/2 Family by Psoralen and Coumarin Derivatives., 60 (6): [PMID:28219011] [10.1021/acs.jmedchem.6b01825] |
| 2. Li B, Yang K, Liang D, Jiang C, Ma Z.. (2021) Discovery and development of selective aldehyde dehydrogenase 1A1 (ALDH1A1) inhibitors., 209 [PMID:33328099] [10.1016/j.ejmech.2020.112940] |
Source
Source(1):