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ID: ALA1316409
Max Phase: Preclinical
Molecular Formula: C20H17BrN4O
Molecular Weight: 409.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1noc(C)c1-c1ccc2ncnc(NCc3ccc(Br)cc3)c2c1
Standard InChI: InChI=1S/C20H17BrN4O/c1-12-19(13(2)26-25-12)15-5-8-18-17(9-15)20(24-11-23-18)22-10-14-3-6-16(21)7-4-14/h3-9,11H,10H2,1-2H3,(H,22,23,24)
Standard InChI Key: IRXZXGCYFUDOLM-UHFFFAOYSA-N
Associated Targets(Human)
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
LMNA Tbio Prelamin-A/C (36751 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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Associated Targets(non-human)
Rorc Nuclear receptor ROR-gamma (89407 Activities)
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FTL Ferritin light chain (43324 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
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Properties
| Molecular Weight: 409.29 | Molecular Weight (Monoisotopic): 408.0586 | AlogP: 5.28 | #Rotatable Bonds: 4 |
| Polar Surface Area: 63.84 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.70 | CX LogP: 4.33 | CX LogD: 4.33 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.50 | Np Likeness Score: -1.30 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):