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ID: ALA1362445
Max Phase: Preclinical
Molecular Formula: C21H12N2O2
Molecular Weight: 324.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1c2cccc3cccc(c23)C(=O)N1c1ccc2ncccc2c1
Standard InChI: InChI=1S/C21H12N2O2/c24-20-16-7-1-4-13-5-2-8-17(19(13)16)21(25)23(20)15-9-10-18-14(12-15)6-3-11-22-18/h1-12H
Standard InChI Key: AQTWMUUOCRXCPX-UHFFFAOYSA-N
Associated Targets(Human)
Cellular tumor antigen p53 48468 Activities
DNA polymerase beta 23632 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Flap endonuclease 1 12055 Activities
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DNA polymerase iota 116820 Activities
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DNA polymerase eta 21678 Activities
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HepG2 196354 Activities
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Regulator of G-protein signaling 4 13867 Activities
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DNA polymerase kappa 8653 Activities
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HEK293 82097 Activities
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26S proteasome non-ATPase regulatory subunit 14 475 Activities
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Matrix metalloproteinase-2 6627 Activities
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Geminin 128009 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
Cruzipain 33337 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Plasmodium falciparum 966862 Activities
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Thrombin 1630 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: 324.34 | Molecular Weight (Monoisotopic): 324.0899 | AlogP: 4.19 | #Rotatable Bonds: 1 |
| Polar Surface Area: 50.27 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.31 | CX LogP: 3.72 | CX LogD: 3.72 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.49 | Np Likeness Score: -1.11 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):