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ID: ALA1373720
Max Phase: Preclinical
Molecular Formula: C25H32N6OS
Molecular Weight: 464.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CCN(Cc2ccc(NC(=O)C3CCN(c4nnc(-n5cccc5)s4)CC3)cc2)CC1
Standard InChI: InChI=1S/C25H32N6OS/c1-19-8-14-29(15-9-19)18-20-4-6-22(7-5-20)26-23(32)21-10-16-31(17-11-21)25-28-27-24(33-25)30-12-2-3-13-30/h2-7,12-13,19,21H,8-11,14-18H2,1H3,(H,26,32)
Standard InChI Key: GJJFKEYOWCANIT-UHFFFAOYSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase MLL 17327 Activities
Microtubule-associated protein tau 95507 Activities
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Estrogen receptor beta 9272 Activities
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Glyceraldehyde-3-phosphate dehydrogenase liver 1284 Activities
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Lysine-specific demethylase 4A 52245 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Geminin 128009 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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TAR DNA-binding protein 43 40113 Activities
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Parathyroid hormone receptor 47172 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
Bcl-2-related protein A1 724 Activities
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Inositol monophosphatase 1 16203 Activities
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Anthrax lethal factor 7585 Activities
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Beta-lactamase AmpC 62480 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: 464.64 | Molecular Weight (Monoisotopic): 464.2358 | AlogP: 4.42 | #Rotatable Bonds: 6 |
| Polar Surface Area: 66.29 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.11 | CX LogP: 4.77 | CX LogD: 3.06 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.59 | Np Likeness Score: -2.08 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
Source
Source(1):