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ID: ALA3210830
Max Phase: Preclinical
Molecular Formula: C24H23N3O5S
Molecular Weight: 465.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(N(CC(=O)N/N=C/c2ccc(C(=O)O)cc2)S(=O)(=O)c2ccccc2)c1C
Standard InChI: InChI=1S/C24H23N3O5S/c1-17-7-6-10-22(18(17)2)27(33(31,32)21-8-4-3-5-9-21)16-23(28)26-25-15-19-11-13-20(14-12-19)24(29)30/h3-15H,16H2,1-2H3,(H,26,28)(H,29,30)/b25-15+
Standard InChI Key: JCNRKMMOWKWIIX-MFKUBSTISA-N
Associated Targets(Human)
GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
HepG2 196354 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 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: 465.53 | Molecular Weight (Monoisotopic): 465.1358 | AlogP: 3.35 | #Rotatable Bonds: 8 |
| Polar Surface Area: 116.14 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.96 | CX Basic pKa: 1.26 | CX LogP: 4.18 | CX LogD: 1.00 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.39 | Np Likeness Score: -1.74 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):