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SID85271493 ID: ALA2145097
PubChem CID: 3923902
Max Phase: Preclinical
Molecular Formula: C18H22N4O4
Molecular Weight: 358.40
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc(C(N)=O)cc1)C2=O
Standard InChI: InChI=1S/C18H22N4O4/c1-11-6-8-18(9-7-11)16(25)22(17(26)21-18)10-14(23)20-13-4-2-12(3-5-13)15(19)24/h2-5,11H,6-10H2,1H3,(H2,19,24)(H,20,23)(H,21,26)
Standard InChI Key: FWVCRDMYNAPWMJ-UHFFFAOYSA-N
Molfile:
RDKit 2D
26 28 0 0 0 0 0 0 0 0999 V2000
2.4072 1.0204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3446 -2.7838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1321 -0.1974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8004 1.4592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4351 -1.1556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8574 -0.4287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2482 -2.2581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.6767 -0.4253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0186 0.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4351 0.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0186 -1.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3979 1.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1742 1.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6591 -2.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5656 2.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0251 3.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3168 3.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0223 -1.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6114 -1.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4377 4.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3337 -0.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8379 -2.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7462 -0.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1990 -1.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1073 0.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6943 0.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0
2 11 2 0
3 18 2 0
4 26 2 0
5 10 1 0
5 11 1 0
5 14 1 0
6 9 1 0
6 11 1 0
7 18 1 0
7 19 1 0
8 26 1 0
9 10 1 0
9 12 1 0
9 13 1 0
12 15 1 0
13 16 1 0
14 18 1 0
15 17 1 0
16 17 1 0
17 20 1 0
19 22 2 0
19 23 1 0
21 24 2 0
21 25 1 0
21 26 1 0
22 24 1 0
23 25 2 0
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: 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: 358.40Molecular Weight (Monoisotopic): 358.1641AlogP: 1.22#Rotatable Bonds: 4Polar Surface Area: 121.60Molecular Species: NEUTRALHBA: 4HBD: 3#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 4#RO5 Violations (Lipinski): ┄CX Acidic pKa: 11.19CX Basic pKa: ┄CX LogP: 0.85CX LogD: 0.85Aromatic Rings: 1Heavy Atoms: 26QED Weighted: 0.70Np Likeness Score: -1.62
References 1. PubChem BioAssay data set,