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ID: ALA1933775
Max Phase: Preclinical
Molecular Formula: C17H14N4O
Molecular Weight: 290.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nn(-c2nc3ccccc3[nH]2)c(O)c1-c1ccccc1
Standard InChI: InChI=1S/C17H14N4O/c1-11-15(12-7-3-2-4-8-12)16(22)21(20-11)17-18-13-9-5-6-10-14(13)19-17/h2-10,22H,1H3,(H,18,19)
Standard InChI Key: MGIRLDYHTMQKEV-UHFFFAOYSA-N
Associated Targets(Human)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
LNCaP (8286 Activities)
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DU-145 (51482 Activities)
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PC-3 (62116 Activities)
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PrEC (20 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 290.33 | Molecular Weight (Monoisotopic): 290.1168 | AlogP: 3.43 | #Rotatable Bonds: 2 |
| Polar Surface Area: 66.73 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.38 | CX Basic pKa: 4.16 | CX LogP: 3.40 | CX LogD: 2.12 |
| Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.59 | Np Likeness Score: -1.22 |
References
| 1. Carter DM, Specker E, Małecki PH, Przygodda J, Dudaniec K, Weiss MS, Heinemann U, Nazaré M, Gohlke U.. (2021) Enhanced Properties of a Benzimidazole Benzylpyrazole Lysine Demethylase Inhibitor: Mechanism-of-Action, Binding Site Analysis, and Activity in Cellular Models of Prostate Cancer., 64 (19.0): [PMID:34555281] [10.1021/acs.jmedchem.1c00693] |
| 2. Wu Q, Young B, Wang Y, Davidoff AM, Rankovic Z, Yang J.. (2022) Recent Advances with KDM4 Inhibitors and Potential Applications., 65 (14.0): [PMID:35838529] [10.1021/acs.jmedchem.2c00680] |
Source
Source(1):