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ID: ALA1389270
Max Phase: Preclinical
Molecular Formula: C28H26BrN3O4
Molecular Weight: 548.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCc1nc2ccccc2[nH]1)C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCc2ccc(CO)cc2)O1
Standard InChI: InChI=1S/C28H26BrN3O4/c29-22-11-9-20(10-12-22)21-13-25(28(34)30-15-26-31-23-3-1-2-4-24(23)32-26)36-27(14-21)35-17-19-7-5-18(16-33)6-8-19/h1-13,21,27,33H,14-17H2,(H,30,34)(H,31,32)/t21-,27+/m1/s1
Standard InChI Key: HFBNRAUWTCHHMA-ZBLYBZFDSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Microtubule-associated protein tau 95507 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 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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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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Methionyl-tRNA synthetase, putative 498 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: 548.44 | Molecular Weight (Monoisotopic): 547.1107 | AlogP: 5.06 | #Rotatable Bonds: 8 |
| Polar Surface Area: 96.47 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.44 | CX Basic pKa: 5.05 | CX LogP: 4.18 | CX LogD: 4.18 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.29 | Np Likeness Score: -0.33 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):