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ID: ALA1726347
Max Phase: Preclinical
Molecular Formula: C21H17N3O4
Molecular Weight: 375.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)/C(C#N)=C/c1c(Oc2cc(C)cc(C)c2)nc2ccccn2c1=O
Standard InChI: InChI=1S/C21H17N3O4/c1-13-8-14(2)10-16(9-13)28-19-17(11-15(12-22)21(26)27-3)20(25)24-7-5-4-6-18(24)23-19/h4-11H,1-3H3/b15-11+
Standard InChI Key: AEFLTQLCLGCAJJ-RVDMUPIBSA-N
Associated Targets(Human)
POLI Tchem DNA polymerase iota (116820 Activities)
GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)
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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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Associated Targets(non-human)
vpr Aberrant vpr protein (14595 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: 375.38 | Molecular Weight (Monoisotopic): 375.1219 | AlogP: 3.18 | #Rotatable Bonds: 4 |
| Polar Surface Area: 93.69 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.66 | CX LogD: 3.66 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.39 | Np Likeness Score: -1.50 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):