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ID: ALA2141174
Max Phase: Preclinical
Molecular Formula: C35H26N4O2
Molecular Weight: 534.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ccccc1)C(c1cccc2ccccc12)n1c(=O)c(-c2cc3ccccc3[nH]2)nc2ccccc21
Standard InChI: InChI=1S/C35H26N4O2/c40-34(36-22-23-11-2-1-3-12-23)33(27-17-10-15-24-13-4-6-16-26(24)27)39-31-20-9-8-19-29(31)38-32(35(39)41)30-21-25-14-5-7-18-28(25)37-30/h1-21,33,37H,22H2,(H,36,40)
Standard InChI Key: FBFLTVFBZMWZHR-UHFFFAOYSA-N
Associated Targets(Human)
Glucagon-like peptide 1 receptor 111429 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
ATP-dependent Clp protease proteolytic subunit 20705 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: 534.62 | Molecular Weight (Monoisotopic): 534.2056 | AlogP: 6.60 | #Rotatable Bonds: 6 |
| Polar Surface Area: 79.78 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.48 | CX Basic pKa: | CX LogP: 6.31 | CX LogD: 6.31 |
| Aromatic Rings: 7 | Heavy Atoms: 41 | QED Weighted: 0.25 | Np Likeness Score: -0.90 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):