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ID: ALA2001888
Max Phase: Preclinical
Molecular Formula: C26H27BrF3N7O3
Molecular Weight: 508.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC1Nc2ncnc(N3CCN(c4ccccn4)CC3)c2N(Cc2ccc(Br)cc2)C1=O.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C24H26BrN7O.C2HF3O2/c1-2-19-24(33)32(15-17-6-8-18(25)9-7-17)21-22(29-19)27-16-28-23(21)31-13-11-30(12-14-31)20-5-3-4-10-26-20;3-2(4,5)1(6)7/h3-10,16,19H,2,11-15H2,1H3,(H,27,28,29);(H,6,7)
Standard InChI Key: LXGWSZVHRVLKAI-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4A 52245 Activities
Nuclear factor erythroid 2-related factor 2 95332 Activities
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NACHT, LRR and PYD domains-containing protein 3 908 Activities
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Vitamin D receptor 26531 Activities
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Flap endonuclease 1 12055 Activities
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DNA polymerase iota 116820 Activities
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Geminin 128009 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 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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Associated Targets(non-human)
Multidrug resistance protein CDR1 48 Activities
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Beta-galactosidase 1278 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: 508.42 | Molecular Weight (Monoisotopic): 507.1382 | AlogP: 3.70 | #Rotatable Bonds: 5 |
| Polar Surface Area: 77.49 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.65 | CX LogP: 4.32 | CX LogD: 4.25 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.56 | Np Likeness Score: -1.20 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):