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ID: ALA1511291
Max Phase: Preclinical
Molecular Formula: C16H20Br2N4O2
Molecular Weight: 460.17
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC(=O)NC(C)C)Cc1nc(O)c2cc(Br)cc(Br)c2n1
Standard InChI: InChI=1S/C16H20Br2N4O2/c1-4-22(8-14(23)19-9(2)3)7-13-20-15-11(16(24)21-13)5-10(17)6-12(15)18/h5-6,9H,4,7-8H2,1-3H3,(H,19,23)(H,20,21,24)
Standard InChI Key: NNTFNPBPNRHFFO-UHFFFAOYSA-N
Associated Targets(Human)
PPARG Tclin Peroxisome proliferator-activated receptor gamma/Nuclear receptor corepressor 2 (239 Activities)
NR2E3 Tchem Photoreceptor-specific nuclear receptor (502 Activities)
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RXFP1 Tchem Relaxin receptor 1 (6345 Activities)
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EYA2 Tbio Eyes absent homolog 2 (5884 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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HepG2 (196354 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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Associated Targets(non-human)
Rorc Nuclear receptor ROR-gamma (89407 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
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Mechanisms of Action
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Properties
| Molecular Weight: 460.17 | Molecular Weight (Monoisotopic): 457.9953 | AlogP: 3.21 | #Rotatable Bonds: 6 |
| Polar Surface Area: 78.35 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.78 | CX Basic pKa: 5.18 | CX LogP: 3.80 | CX LogD: 3.80 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.69 | Np Likeness Score: -1.75 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):