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US8937095, 4 ID: ALA3699140
PubChem CID: 135972835
Max Phase: Preclinical
Molecular Formula: C31H29FN4O2
Molecular Weight: 508.60
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: O=C(C#Cc1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN2CCCC2)cc1)c1ccccc1)NCCF
Standard InChI: InChI=1S/C31H29FN4O2/c32-16-17-33-28(37)15-11-22-10-14-26-27(20-22)35-31(38)29(26)30(24-6-2-1-3-7-24)34-25-12-8-23(9-13-25)21-36-18-4-5-19-36/h1-3,6-10,12-14,20,34H,4-5,16-19,21H2,(H,33,37)(H,35,38)/b30-29-
Standard InChI Key: DAALSLZRLFDTNU-FLWNBWAVSA-N
Molfile:
RDKit 2D
38 42 0 0 0 0 0 0 0 0999 V2000
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6.5000 -6.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4990 -5.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1993 -4.5021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1983 -3.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2373 -2.4009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8985 -2.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5988 -1.5004 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
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 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
-2.7248 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1905 2.6376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6589 2.9478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1253 4.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5925 4.6864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0558 6.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0520 7.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5126 8.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5066 9.7698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8278 11.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5261 11.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4150 10.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0301 9.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5848 6.9156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1215 5.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1880 3.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6518 5.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6483 6.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1810 5.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2828 4.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7207 3.4429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6065 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8065 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7248 -1.2135 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
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 3 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 21 1 0
19 26 1 0
26 27 2 0
27 16 1 0
14 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
31 32 1 0
32 33 2 0
33 28 1 0
13 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
37 12 1 0
37 38 2 0
38 9 1 0
M END Associated Targets(Human) Associated Targets(non-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: 508.60Molecular Weight (Monoisotopic): 508.2275AlogP: 4.65#Rotatable Bonds: 7Polar Surface Area: 73.47Molecular Species: BASEHBA: 4HBD: 3#RO5 Violations: 1HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski): 1CX Acidic pKa: 10.94CX Basic pKa: 9.36CX LogP: 3.95CX LogD: 2.13Aromatic Rings: 3Heavy Atoms: 38QED Weighted: 0.32Np Likeness Score: -0.74
References 1. (2015) Anticancer compounds,