ID: ALA3318590
Chembl Id: CHEMBL3318590
PubChem CID: 118526750
Max Phase: Preclinical
Molecular Formula: C10H12N4O
Molecular Weight: 204.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#Cc1cnn(C(=O)N2CCCCC2)c1
Standard InChI: InChI=1S/C10H12N4O/c11-6-9-7-12-14(8-9)10(15)13-4-2-1-3-5-13/h7-8H,1-5H2
Standard InChI Key: RPILUPLZIDIEEV-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 204.23 | Molecular Weight (Monoisotopic): 204.1011 | AlogP: 1.21 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 61.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 0.42 | CX LogD: 0.42 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.64 | Np Likeness Score: -1.55 |
| 1. Otrubova K, Srinivasan V, Boger DL.. (2014) Discovery libraries targeting the major enzyme classes: the serine hydrolases., 24 (16): [PMID:25037918] [10.1016/j.bmcl.2014.06.063] |
| 2. Otrubova K, Chatterjee S, Ghimire S, Cravatt BF, Boger DL.. (2019) N-Acyl pyrazoles: Effective and tunable inhibitors of serine hydrolases., 27 (8): [PMID:30879861] [10.1016/j.bmc.2019.03.020] |
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