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Methyl-phosphonic acid 4-nitro-phenyl ester 2-(4-nitro-phenyl)-2-oxo-ethyl ester
ID: ALA48345
Cas Number: 21161-62-6
PubChem CID: 88807
Max Phase: Preclinical
Molecular Formula: C15H13N2O8P
Molecular Weight: 380.25
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: CP(=O)(OCC(=O)c1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C15H13N2O8P/c1-26(23,25-14-8-6-13(7-9-14)17(21)22)24-10-15(18)11-2-4-12(5-3-11)16(19)20/h2-9H,10H2,1H3
Standard InChI Key: IILSLWCTSOCEAW-UHFFFAOYSA-N
Molfile:
RDKit 2D
26 27 0 0 0 0 0 0 0 0999 V2000
-0.2833 -3.6542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5792 -9.0292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8500 -3.6625 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
4.5750 -8.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5500 -3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6958 -2.9417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8667 -9.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5667 -5.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8542 -4.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8542 -5.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6958 -4.3667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2917 -9.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0250 -3.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6750 -3.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5750 -6.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2875 -5.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2917 -7.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8625 -7.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2917 -6.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8625 -6.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9625 -2.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9667 -4.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1917 -3.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8417 -2.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7875 -2.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7875 -4.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 4 1 0
3 13 1 0
4 18 1 0
5 1 1 0
6 1 1 0
7 2 1 0
8 10 1 0
9 3 1 0
10 9 1 0
11 1 2 0
12 2 2 0
13 23 1 0
14 3 2 0
15 8 1 0
16 8 2 0
17 19 1 0
18 20 2 0
19 15 2 0
20 15 1 0
21 5 2 0
22 5 1 0
23 26 1 0
24 3 1 0
25 21 1 0
26 22 2 0
25 23 2 0
17 4 2 0
M CHG 4 1 1 2 1 6 -1 7 -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: 380.25 | Molecular Weight (Monoisotopic): 380.0410 | AlogP: 3.60 | #Rotatable Bonds: 8 |
Polar Surface Area: 138.88 | Molecular Species: NEUTRAL | HBA: 8 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 13.11 | CX Basic pKa: ┄ | CX LogP: 2.61 | CX LogD: 2.61 |
Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.29 | Np Likeness Score: -0.60 |