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ID: ALA3212612
Max Phase: Preclinical
Molecular Formula: C23H20N4O5S
Molecular Weight: 464.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1=C(N)n2c(s/c(=C\c3cccnc3)c2=O)=C(C(=O)OC)C1c1cccnc1
Standard InChI: InChI=1S/C23H20N4O5S/c1-3-32-23(30)17-16(14-7-5-9-26-12-14)18(22(29)31-2)21-27(19(17)24)20(28)15(33-21)10-13-6-4-8-25-11-13/h4-12,16H,3,24H2,1-2H3/b15-10-
Standard InChI Key: WPEUCVGEHXJKLN-GDNBJRDFSA-N
Associated Targets(Human)
GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
HepG2 196354 Activities
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HEK293 82097 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: 464.50 | Molecular Weight (Monoisotopic): 464.1154 | AlogP: 0.34 | #Rotatable Bonds: 5 |
| Polar Surface Area: 126.40 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.10 | CX LogP: 1.87 | CX LogD: 1.87 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.54 | Np Likeness Score: -1.01 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):