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ID: ALA1584967
Max Phase: Preclinical
Molecular Formula: C25H29ClN4O
Molecular Weight: 436.99
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)n1cc(CN2CCC(C(=O)Nc3cccc(-c4cccc(Cl)c4)c3)CC2)cn1
Standard InChI: InChI=1S/C25H29ClN4O/c1-18(2)30-17-19(15-27-30)16-29-11-9-20(10-12-29)25(31)28-24-8-4-6-22(14-24)21-5-3-7-23(26)13-21/h3-8,13-15,17-18,20H,9-12,16H2,1-2H3,(H,28,31)
Standard InChI Key: WQVWVOQQWVSDKX-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 64692 Activities
Lysine-specific demethylase 4A 52245 Activities
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Alkaline phosphatase placental-like 1197 Activities
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Intestinal alkaline phosphatase 724 Activities
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Alkaline phosphatase, tissue-nonspecific isozyme 1551 Activities
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DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Ras and Rab interactor 1/Tyrosine-protein kinase ABL1 230 Activities
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Geminin 128009 Activities
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Ataxin-2 54410 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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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Intestinal alkaline phosphatase 419 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: 436.99 | Molecular Weight (Monoisotopic): 436.2030 | AlogP: 5.64 | #Rotatable Bonds: 6 |
| Polar Surface Area: 50.16 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.89 | CX Basic pKa: 7.68 | CX LogP: 4.87 | CX LogD: 4.41 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.54 | Np Likeness Score: -2.11 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):