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SID24831077
ID: ALA2144841
PubChem CID: 4156606
Max Phase: Preclinical
Molecular Formula: C15H19N3O5
Molecular Weight: 321.33
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(c1ccc(N2CCOCC2)cc1[N+](=O)[O-])N1CCOCC1
Standard InChI: InChI=1S/C15H19N3O5/c19-15(17-5-9-23-10-6-17)13-2-1-12(11-14(13)18(20)21)16-3-7-22-8-4-16/h1-2,11H,3-10H2
Standard InChI Key: ZMQUWMKLAYVEBL-UHFFFAOYSA-N
Molfile:
RDKit 2D
23 25 0 0 0 0 0 0 0 0999 V2000
1.0351 -3.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6024 -2.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6387 -0.8963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9072 -5.2404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0048 6.0009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3039 -3.7494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6003 -1.4977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3092 -5.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6004 -2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2978 3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3002 3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6108 -5.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9020 -3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2954 5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3026 5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0
2 8 1 0
3 8 2 0
4 20 1 0
4 21 1 0
5 22 1 0
5 23 1 0
6 11 1 0
6 16 1 0
6 17 1 0
7 12 1 0
7 18 1 0
7 19 1 0
8 10 1 0
9 10 1 0
9 11 1 0
9 14 2 0
10 13 2 0
12 13 1 0
12 15 2 0
14 15 1 0
16 20 1 0
17 21 1 0
18 22 1 0
19 23 1 0
M CHG 2 2 -1 8 1
M END
Associated Targets(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: 321.33 | Molecular Weight (Monoisotopic): 321.1325 | AlogP: 0.90 | #Rotatable Bonds: 3 |
Polar Surface Area: 85.15 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 0.88 | CX LogD: 0.88 |
Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.61 | Np Likeness Score: -1.85 |
References
1. PubChem BioAssay data set, |