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ID: ALA1453890
Max Phase: Preclinical
Molecular Formula: C19H21N3O
Molecular Weight: 307.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(NC(=O)NCc2ccc3c(c2)cc(C)n3C)c1
Standard InChI: InChI=1S/C19H21N3O/c1-13-5-4-6-17(9-13)21-19(23)20-12-15-7-8-18-16(11-15)10-14(2)22(18)3/h4-11H,12H2,1-3H3,(H2,20,21,23)
Standard InChI Key: SKXJUTLQYXPXGT-UHFFFAOYSA-N
Associated Targets(Human)
USP2 Tbio Ubiquitin carboxyl-terminal hydrolase 2 (8818 Activities)
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
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L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)
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ALPG Tchem Alkaline phosphatase placental-like (1197 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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TMPRSS15 Tchem Enteropeptidase (772 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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ERG Tbio Transcriptional regulator ERG (5589 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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SELE Tchem Selectin E (659 Activities)
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Associated Targets(non-human)
Cruzipain (33337 Activities)
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Rorc Nuclear receptor ROR-gamma (89407 Activities)
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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
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Impa1 Inositol monophosphatase 1 (16203 Activities)
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NS1 Nonstructural protein 1 (33327 Activities)
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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
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ampC Beta-lactamase AmpC (62480 Activities)
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Plasmodium falciparum (966862 Activities)
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CCT2 T-complex protein 1 subunit beta (5007 Activities)
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skn-1 Protein skinhead-1 (1832 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: 307.40 | Molecular Weight (Monoisotopic): 307.1685 | AlogP: 4.12 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.06 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.56 | CX Basic pKa: | CX LogP: 3.86 | CX LogD: 3.86 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.75 | Np Likeness Score: -2.01 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):