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ID: ALA1882308
Max Phase: Preclinical
Molecular Formula: C16H18ClN3O7
Molecular Weight: 399.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(COC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NCC1CCCO1
Standard InChI: InChI=1S/C16H18ClN3O7/c17-12-4-3-10(6-13(12)20(24)25)16(23)19-8-15(22)27-9-14(21)18-7-11-2-1-5-26-11/h3-4,6,11H,1-2,5,7-9H2,(H,18,21)(H,19,23)
Standard InChI Key: MFPAXXRQBAZRCE-UHFFFAOYSA-N
Associated Targets(Human)
GMNN Tbio Geminin (128009 Activities)
GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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Associated Targets(non-human)
CCT2 T-complex protein 1 subunit beta (5007 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: 399.79 | Molecular Weight (Monoisotopic): 399.0833 | AlogP: 0.82 | #Rotatable Bonds: 8 |
| Polar Surface Area: 136.87 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.42 | CX Basic pKa: | CX LogP: 0.53 | CX LogD: 0.53 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.37 | Np Likeness Score: -1.86 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):