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ID: ALA1490891
Max Phase: Preclinical
Molecular Formula: C15H16N4O3
Molecular Weight: 300.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)Cn1cnc2c(C#N)c3n(c2c1=O)CCCCC3
Standard InChI: InChI=1S/C15H16N4O3/c1-22-12(20)8-18-9-17-13-10(7-16)11-5-3-2-4-6-19(11)14(13)15(18)21/h9H,2-6,8H2,1H3
Standard InChI Key: WKXPCJKIDNWPNF-UHFFFAOYSA-N
Associated Targets(Human)
MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
RXFP1 Tchem Relaxin receptor 1 (6345 Activities)
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RXFP2 Tbio Relaxin receptor 2 (377 Activities)
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AVPR1B Tclin Vasopressin V1b receptor (1301 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 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
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Properties
| Molecular Weight: 300.32 | Molecular Weight (Monoisotopic): 300.1222 | AlogP: 0.97 | #Rotatable Bonds: 2 |
| Polar Surface Area: 89.91 | 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: 1.70 | CX LogP: 0.79 | CX LogD: 0.79 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.77 | Np Likeness Score: -1.37 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):