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ID: ALA1312126
Max Phase: Preclinical
Molecular Formula: C20H27N5O4S
Molecular Weight: 433.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4c[nH]cn4)C3)CC2)c1
Standard InChI: InChI=1S/C20H27N5O4S/c1-29-18-6-2-5-17(12-18)23-8-10-24(11-9-23)20(26)16-4-3-7-25(14-16)30(27,28)19-13-21-15-22-19/h2,5-6,12-13,15-16H,3-4,7-11,14H2,1H3,(H,21,22)
Standard InChI Key: DXOCBMJJXBCYBZ-UHFFFAOYSA-N
Associated Targets(Human)
Thyroid stimulating hormone receptor 29986 Activities
MAP kinase ERK2 25055 Activities
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Serine-protein kinase ATM 4198 Activities
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FAD-linked sulfhydryl oxidase ALR 1466 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Chromobox protein homolog 1 92434 Activities
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Geminin 128009 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Nonstructural protein 1 33327 Activities
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Plasmodium falciparum 966862 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
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Mechanisms of Action
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Properties
| Molecular Weight: 433.53 | Molecular Weight (Monoisotopic): 433.1784 | AlogP: 1.17 | #Rotatable Bonds: 5 |
| Polar Surface Area: 98.84 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.56 | CX Basic pKa: 3.03 | CX LogP: 0.95 | CX LogD: 0.95 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.76 | Np Likeness Score: -1.75 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):