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ID: ALA2407811
Max Phase: Preclinical
Molecular Formula: C9H11N3O2
Molecular Weight: 193.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc2c(c(C)c1O)CNC(=O)N2
Standard InChI: InChI=1S/C9H11N3O2/c1-4-6-3-10-9(14)12-8(6)11-5(2)7(4)13/h13H,3H2,1-2H3,(H2,10,11,12,14)
Standard InChI Key: XZTNTCYJBNABBM-UHFFFAOYSA-N
Associated Targets(Human)
MB Tbio Myoglobin (4 Activities)
Liver microsomes (16955 Activities)
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HepG2 (196354 Activities)
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Associated Targets(non-human)
PTGS1 Cyclooxygenase-1 (5266 Activities)
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Liver microsomes (8692 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: 193.21 | Molecular Weight (Monoisotopic): 193.0851 | AlogP: 1.04 | #Rotatable Bonds: 0 |
| Polar Surface Area: 74.25 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.48 | CX Basic pKa: 5.50 | CX LogP: 0.57 | CX LogD: 0.56 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.58 | Np Likeness Score: 0.23 |
References
| 1. Shchepin RV, Liu W, Yin H, Zagol-Ikapitte I, Amin T, Jeong BS, Roberts LJ, Oates JA, Porter NA, Boutaud O.. (2013) Rational Design of Novel Pyridinol-Fused Ring Acetaminophen Analogues., 4 (8): [PMID:24482730] [10.1021/ml4000904] |
Source
Source(1):