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ID: ALA3212402
Max Phase: Preclinical
Molecular Formula: C11H9ClN4O
Molecular Weight: 248.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1nncc(N/N=C/c2ccccc2)c1Cl
Standard InChI: InChI=1S/C11H9ClN4O/c12-10-9(7-14-16-11(10)17)15-13-6-8-4-2-1-3-5-8/h1-7H,(H2,15,16,17)/b13-6+
Standard InChI Key: ZFHRQEPULCZNBK-AWNIVKPZSA-N
Associated Targets(Human)
ATPase family AAA domain-containing protein 5 122566 Activities
HepG2 196354 Activities
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Geminin 128009 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Trace amine-associated receptor 1 1397 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Inositol monophosphatase 1 16203 Activities
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Nonstructural protein 1 33327 Activities
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Plasmodium falciparum 966862 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: 248.67 | Molecular Weight (Monoisotopic): 248.0465 | AlogP: 2.28 | #Rotatable Bonds: 3 |
| Polar Surface Area: 70.40 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.41 | CX Basic pKa: 3.82 | CX LogP: 2.50 | CX LogD: 1.53 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.65 | Np Likeness Score: -1.81 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):