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US8772283, 42 ID: ALA3701756
PubChem CID: 86766557
Max Phase: Preclinical
Molecular Formula: C25H23N5O2
Molecular Weight: 425.49
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC1(O)CC(N)(c2ccc(-c3nc4n(c3-c3ccccc3)COc3nccnc3-4)cc2)C1
Standard InChI: InChI=1S/C25H23N5O2/c1-24(31)13-25(26,14-24)18-9-7-16(8-10-18)19-21(17-5-3-2-4-6-17)30-15-32-23-20(22(30)29-19)27-11-12-28-23/h2-12,31H,13-15,26H2,1H3
Standard InChI Key: HRJCVLMOEVIMPA-UHFFFAOYSA-N
Molfile:
RDKit 2D
32 37 0 0 0 0 0 0 0 0999 V2000
7.1958 -7.6404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5216 -8.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0370 -9.7168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5450 -7.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4995 -8.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8209 -9.4680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3830 -9.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8490 -7.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6946 -5.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0445 -4.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5536 -4.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7031 -5.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3532 -7.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8032 -3.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4133 -1.7530 0.0000 N 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
2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.0000 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 O 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
0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3114 -2.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6928 -4.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1743 -3.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0913 -5.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5218 -6.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0353 -6.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1183 -5.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
5 7 1 0
7 2 1 0
5 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 8 1 0
11 14 1 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 17 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 16 1 0
25 26 1 0
26 14 2 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
30 31 1 0
31 32 2 0
32 27 1 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: 425.49Molecular Weight (Monoisotopic): 425.1852AlogP: 3.72#Rotatable Bonds: 3Polar Surface Area: 99.08Molecular Species: BASEHBA: 7HBD: 2#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 9.06CX LogP: 2.74CX LogD: 1.09Aromatic Rings: 4Heavy Atoms: 32QED Weighted: 0.52Np Likeness Score: -0.15
References 1. (2014) Imidazo-oxazine compound or salt thereof,