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(E)-1-(5-butylpyrazin-2-yl)-3-(4-(dimethylamino)phenyl)prop-2-en-1-one
ID: ALA2288603
PubChem CID: 6474722
Max Phase: Preclinical
Molecular Formula: C19H23N3O
Molecular Weight: 309.41
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CCCCc1cnc(C(=O)/C=C/c2ccc(N(C)C)cc2)cn1
Standard InChI: InChI=1S/C19H23N3O/c1-4-5-6-16-13-21-18(14-20-16)19(23)12-9-15-7-10-17(11-8-15)22(2)3/h7-14H,4-6H2,1-3H3/b12-9+
Standard InChI Key: AZKRUNOTFUNBNJ-FMIVXFBMSA-N
Molfile:
RDKit 2D
23 24 0 0 0 0 0 0 0 0999 V2000
27.2342 -15.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2330 -16.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9411 -16.6189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.6507 -16.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.6479 -15.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9393 -14.9815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.3541 -14.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0633 -15.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.3510 -14.1584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.7695 -14.9702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.4787 -15.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.4787 -16.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.1871 -16.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.8942 -16.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.8885 -15.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.1796 -14.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5250 -16.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5243 -17.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8163 -17.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1089 -17.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.6040 -16.5917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33.6082 -17.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.3096 -16.1795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
5 7 1 0
7 8 1 0
7 9 2 0
8 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 11 1 0
2 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
14 21 1 0
21 22 1 0
21 23 1 0
M END
Associated Targets(non-human)
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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Calculated Properties
Molecular Weight: 309.41 | Molecular Weight (Monoisotopic): 309.1841 | AlogP: 3.78 | #Rotatable Bonds: 7 |
Polar Surface Area: 46.09 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 4.73 | CX LogP: 3.67 | CX LogD: 3.67 |
Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.58 | Np Likeness Score: -0.61 |
References
1. Opletalová V, Hartl J, Patel A, Palát K, Buchta V.. (2002) Ring substituted 3-phenyl-1-(2-pyrazinyl)-2-propen-1-ones as potential photosynthesis-inhibiting, antifungal and antimycobacterial agents., 57 (2): [PMID:11902656] [10.1016/s0014-827x(01)01187-9] |