The store will not work correctly when cookies are disabled.
Your company account is blocked and you cannot place orders. If you have questions, please contact your company administrator.
SID49676962
ID: ALA1300525
PubChem CID: 4568191
Max Phase: Preclinical
Molecular Formula: C15H17ClN2O6
Molecular Weight: 356.76
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: CC1CN(C(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])CC(C)O1
Standard InChI: InChI=1S/C15H17ClN2O6/c1-9-6-17(7-10(2)24-9)14(19)8-23-15(20)12-5-11(16)3-4-13(12)18(21)22/h3-5,9-10H,6-8H2,1-2H3
Standard InChI Key: JUGMRPAATCXWQP-UHFFFAOYSA-N
Molfile:
RDKit 2D
24 25 0 0 0 0 0 0 0 0999 V2000
-4.8565 2.8429 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2841 2.4304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2882 3.6679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9986 3.6679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1448 1.6054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9986 0.3679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2841 1.6054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8593 2.8429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9986 1.1929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7131 2.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7131 1.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9986 2.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4275 2.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1448 2.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4275 1.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1420 2.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1420 1.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5738 2.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8593 3.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5696 2.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2882 2.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5738 4.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0027 2.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5738 4.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0
2 12 1 0
2 20 1 0
3 21 1 0
3 22 1 0
4 12 2 0
5 14 2 0
6 9 1 0
7 9 2 0
8 14 1 0
8 18 1 0
8 19 1 0
9 11 1 0
10 11 1 0
10 12 1 0
10 13 2 0
11 15 2 0
13 16 1 0
14 20 1 0
15 17 1 0
16 17 2 0
18 21 1 0
19 22 1 0
21 23 1 0
22 24 1 0
M CHG 2 6 -1 9 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 |
Calculated Properties
Molecular Weight: 356.76 | Molecular Weight (Monoisotopic): 356.0775 | AlogP: 2.04 | #Rotatable Bonds: 4 |
Polar Surface Area: 98.98 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.25 | CX LogD: 2.25 |
Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.46 | Np Likeness Score: -1.67 |
References
1. PubChem BioAssay data set, |