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ID: ALA1408810
Max Phase: Preclinical
Molecular Formula: C21H26N2O4S2
Molecular Weight: 434.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C2\SC(=S)N(CCCC(=O)NC3CCCC3)C2=O)cc1OC
Standard InChI: InChI=1S/C21H26N2O4S2/c1-26-16-10-9-14(12-17(16)27-2)13-18-20(25)23(21(28)29-18)11-5-8-19(24)22-15-6-3-4-7-15/h9-10,12-13,15H,3-8,11H2,1-2H3,(H,22,24)/b18-13-
Standard InChI Key: PZXKOBAPRGCBEJ-AQTBWJFISA-N
Associated Targets(Human)
KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)
FEN1 Tchem Flap endonuclease 1 (12055 Activities)
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GMNN Tbio Geminin (128009 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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RAPGEF4 Tchem Rap guanine nucleotide exchange factor 4 (11476 Activities)
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Associated Targets(non-human)
mex-5 Zinc finger protein mex-5 (1676 Activities)
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pos-1 Cytoplasmic zinc-finger protein (1690 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: 434.58 | Molecular Weight (Monoisotopic): 434.1334 | AlogP: 3.74 | #Rotatable Bonds: 8 |
| Polar Surface Area: 67.87 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.42 | CX LogD: 3.42 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.50 | Np Likeness Score: -1.51 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):