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SID17414380
ID: ALA3195211
PubChem CID: 691620
Max Phase: Preclinical
Molecular Formula: C14H10N2O4
Molecular Weight: 270.24
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: O=[N+]([O-])c1cc2c(cc1/C=N/c1ccccc1)OCO2
Standard InChI: InChI=1S/C14H10N2O4/c17-16(18)12-7-14-13(19-9-20-14)6-10(12)8-15-11-4-2-1-3-5-11/h1-8H,9H2/b15-8+
Standard InChI Key: XEQQXDGJVCIHHN-OVCLIPMQSA-N
Molfile:
RDKit 2D
20 22 0 0 0 0 0 0 0 0999 V2000
1.7138 1.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 -1.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6549 0.8867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6251 2.6919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6187 1.4919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6267 -2.9927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6187 -1.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9300 -3.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9402 -5.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2240 -2.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2443 -5.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5281 -3.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5383 -5.2194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0
1 14 1 0
2 8 1 0
2 14 1 0
3 5 1 0
4 5 2 0
5 9 1 0
6 13 2 0
6 15 1 0
7 8 2 0
7 11 1 0
8 12 1 0
9 10 1 0
9 11 2 0
10 12 2 0
10 13 1 0
15 16 2 0
15 17 1 0
16 18 1 0
17 19 2 0
18 20 2 0
19 20 1 0
M CHG 2 3 -1 5 1
M END Associated Targets(Human)
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 270.24 | Molecular Weight (Monoisotopic): 270.0641 | AlogP: 3.07 | #Rotatable Bonds: 3 |
| Polar Surface Area: 73.96 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.46 | CX Basic pKa: 0.90 | CX LogP: 3.41 | CX LogD: 3.41 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.49 | Np Likeness Score: -1.14 |
References
| 1. PubChem BioAssay data set, |
