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ID: ALA5076191
Max Phase: Preclinical
Molecular Formula: C11H14N2O3
Molecular Weight: 222.24
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN(CC)c1ccc(C=O)cc1[N+](=O)[O-]
Standard InChI: InChI=1S/C11H14N2O3/c1-3-12(4-2)10-6-5-9(8-14)7-11(10)13(15)16/h5-8H,3-4H2,1-2H3
Standard InChI Key: GAIBXTKNUDDQMR-UHFFFAOYSA-N
Associated Targets(Human)
Aldehyde dehydrogenase dimeric NADP-preferring 307 Activities
Aldehyde dehydrogenase 1A1 77053 Activities
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PC-3 62116 Activities
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LNCaP 8286 Activities
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DU-145 51482 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 222.24 | Molecular Weight (Monoisotopic): 222.1004 | AlogP: 2.25 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.45 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.45 | CX LogD: 2.45 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.44 | Np Likeness Score: -1.31 |
References
| 1. Ibrahim AIM, Batlle E, Sneha S, Jiménez R, Pequerul R, Parés X, Rüngeler T, Jha V, Tuccinardi T, Sadiq M, Frame F, Maitland NJ, Farrés J, Pors K.. (2022) Expansion of the 4-(Diethylamino)benzaldehyde Scaffold to Explore the Impact on Aldehyde Dehydrogenase Activity and Antiproliferative Activity in Prostate Cancer., 65 (5.0): [PMID:35212533] [10.1021/acs.jmedchem.1c01367] |
Source
Source(1):