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ID: ALA1699651
Max Phase: Preclinical
Molecular Formula: C24H23N5O4
Molecular Weight: 445.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCC1CC1)c1cc(-c2ccccc2)nn1CC1CC(c2cccc([N+](=O)[O-])c2)=NO1
Standard InChI: InChI=1S/C24H23N5O4/c30-24(25-14-16-9-10-16)23-13-21(17-5-2-1-3-6-17)26-28(23)15-20-12-22(27-33-20)18-7-4-8-19(11-18)29(31)32/h1-8,11,13,16,20H,9-10,12,14-15H2,(H,25,30)
Standard InChI Key: QGWQIAHBCCEFCL-UHFFFAOYSA-N
Associated Targets(Human)
Prenyl protein specific protease 365 Activities
Mothers against decapentaplegic homolog 3 68039 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
CAAX prenyl protease 1 95 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: 445.48 | Molecular Weight (Monoisotopic): 445.1750 | AlogP: 3.79 | #Rotatable Bonds: 8 |
| Polar Surface Area: 111.65 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.40 | CX LogP: 3.89 | CX LogD: 3.89 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.42 | Np Likeness Score: -1.58 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):