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N-[4-(Diethylamino)phenyl]-3-ethyl-5-methylisoxazole-4-carboxamide
ID: ALA4465013
PubChem CID: 30268635
Max Phase: Preclinical
Molecular Formula: C17H23N3O2
Molecular Weight: 301.39
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: CCc1noc(C)c1C(=O)Nc1ccc(N(CC)CC)cc1
Standard InChI: InChI=1S/C17H23N3O2/c1-5-15-16(12(4)22-19-15)17(21)18-13-8-10-14(11-9-13)20(6-2)7-3/h8-11H,5-7H2,1-4H3,(H,18,21)
Standard InChI Key: JCFPPQZYLRVNKX-UHFFFAOYSA-N
Molfile:
RDKit 2D
22 23 0 0 0 0 0 0 0 0999 V2000
15.7867 -9.9822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.7806 -10.8035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5595 -11.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0507 -10.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5694 -9.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8041 -11.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8679 -10.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2817 -9.7058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2712 -11.1211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.0884 -11.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4898 -11.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3062 -11.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7209 -11.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3132 -10.4281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4981 -10.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5380 -11.1462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.9423 -11.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9509 -10.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7681 -10.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7595 -11.8614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8276 -8.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6281 -8.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 1 2 0
3 6 1 0
4 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 10 1 0
13 16 1 0
16 17 1 0
16 18 1 0
18 19 1 0
17 20 1 0
5 21 1 0
21 22 1 0
M END
Associated Targets(non-human)
Molecule Features
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Unknown | 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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Calculated Properties
Molecular Weight: 301.39 | Molecular Weight (Monoisotopic): 301.1790 | AlogP: 3.64 | #Rotatable Bonds: 6 |
Polar Surface Area: 58.37 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 5.42 | CX LogP: 3.28 | CX LogD: 3.28 |
Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.88 | Np Likeness Score: -2.07 |
References
1. Jumppanen M, Kinnunen SM, Välimäki MJ, Talman V, Auno S, Bruun T, Boije Af Gennäs G, Xhaard H, Aumüller IB, Ruskoaho H, Yli-Kauhaluoma J.. (2019) Synthesis, Identification, and Structure-Activity Relationship Analysis of GATA4 and NKX2-5 Protein-Protein Interaction Modulators., 62 (17): [PMID:31431011] [10.1021/acs.jmedchem.9b01086] |