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ID: ALA1455500
Max Phase: Preclinical
Molecular Formula: C28H20N2O
Molecular Weight: 400.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=c1c2c(ccn1-c1ccccc1)Oc1ccc3ccccc3c1C2c1ccccc1
Standard InChI: InChI=1S/C28H20N2O/c29-28-27-24(17-18-30(28)21-12-5-2-6-13-21)31-23-16-15-19-9-7-8-14-22(19)26(23)25(27)20-10-3-1-4-11-20/h1-18,25,29H
Standard InChI Key: KDGZGNBQTCOAKO-UHFFFAOYSA-N
Associated Targets(Human)
Neuropeptide S receptor 15785 Activities
Lysine-specific demethylase 4A 52245 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 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: 400.48 | Molecular Weight (Monoisotopic): 400.1576 | AlogP: 6.40 | #Rotatable Bonds: 2 |
| Polar Surface Area: 38.01 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.09 | CX LogP: 5.88 | CX LogD: 4.26 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.36 | Np Likeness Score: -0.35 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):