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ID: ALA1603669
Max Phase: Preclinical
Molecular Formula: C21H22BrN3OS
Molecular Weight: 444.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2c(c1)C1CN(C)CCC1N2C(=S)NC(=O)c1ccc(Br)cc1
Standard InChI: InChI=1S/C21H22BrN3OS/c1-13-3-8-18-16(11-13)17-12-24(2)10-9-19(17)25(18)21(27)23-20(26)14-4-6-15(22)7-5-14/h3-8,11,17,19H,9-10,12H2,1-2H3,(H,23,26,27)
Standard InChI Key: PIZSXFVKTPLNGH-UHFFFAOYSA-N
Associated Targets(Human)
ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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Associated Targets(non-human)
fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
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Rorc Nuclear receptor ROR-gamma (89407 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
| 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: 444.40 | Molecular Weight (Monoisotopic): 443.0667 | AlogP: 4.08 | #Rotatable Bonds: 1 |
| Polar Surface Area: 35.58 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.60 | CX Basic pKa: 8.22 | CX LogP: 4.42 | CX LogD: 3.54 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.67 | Np Likeness Score: -1.15 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):