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ID: ALA1704904
Max Phase: Preclinical
Molecular Formula: C21H21BrN2O3
Molecular Weight: 429.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CC=C2C3CC4N(CCC45c4cc(O)c(O)cc4N1C25)CC3=CCBr
Standard InChI: InChI=1S/C21H21BrN2O3/c22-5-3-11-10-23-6-4-21-14-8-16(25)17(26)9-15(14)24-19(27)2-1-12(20(21)24)13(11)7-18(21)23/h1,3,8-9,13,18,20,25-26H,2,4-7,10H2
Standard InChI Key: VFOJBHJJEXIGII-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4A 52245 Activities
Chromobox protein homolog 1 92434 Activities
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Flap endonuclease 1 12055 Activities
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DNA polymerase iota 116820 Activities
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DNA polymerase eta 21678 Activities
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HepG2 196354 Activities
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DNA polymerase kappa 8653 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Glycoprotein hormones alpha chain 29278 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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Serine/threonine-protein kinase PLK1 28605 Activities
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Bloom syndrome protein 4248 Activities
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Associated Targets(non-human)
Dengue virus type 2 NS3 protein 2214 Activities
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Phosphoglycerate kinase, glycosomal 2184 Activities
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ATP-dependent Clp protease proteolytic subunit 20705 Activities
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Putative uncharacterized protein 6616 Activities
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Glutathione-S-transferase 103 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: 429.31 | Molecular Weight (Monoisotopic): 428.0736 | AlogP: 2.81 | #Rotatable Bonds: 1 |
| Polar Surface Area: 64.01 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.08 | CX Basic pKa: 8.10 | CX LogP: 1.22 | CX LogD: 0.73 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.41 | Np Likeness Score: 2.73 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):