ID: ALA4872349
Max Phase: Preclinical
Molecular Formula: C18H14N4O3
Molecular Weight: 334.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1nn(-c2nc3ccc(C(=O)O)cc3[nH]2)c(O)c1-c1ccccc1
Standard InChI: InChI=1S/C18H14N4O3/c1-10-15(11-5-3-2-4-6-11)16(23)22(21-10)18-19-13-8-7-12(17(24)25)9-14(13)20-18/h2-9,23H,1H3,(H,19,20)(H,24,25)
Standard InChI Key: PHWZBCVXVNAWFM-UHFFFAOYSA-N
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 334.33 | Molecular Weight (Monoisotopic): 334.1066 | AlogP: 3.13 | #Rotatable Bonds: 3 |
| Polar Surface Area: 104.03 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.91 | CX Basic pKa: 4.39 | CX LogP: 2.34 | CX LogD: -1.56 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.53 | Np Likeness Score: -1.13 |
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] |
Source
Source(1):