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US9067937, 203 ID: ALA3692825
PubChem CID: 136266697
Max Phase: Preclinical
Molecular Formula: C24H26Cl2N4O3
Molecular Weight: 489.40
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CN(C)[C@H]1CC[C@H](Nc2c(C(=O)CO)cnc3ccc(-c4cc(Cl)c(O)c(Cl)c4)nc23)CC1
Standard InChI: InChI=1S/C24H26Cl2N4O3/c1-30(2)15-5-3-14(4-6-15)28-22-16(21(32)12-31)11-27-20-8-7-19(29-23(20)22)13-9-17(25)24(33)18(26)10-13/h7-11,14-15,31,33H,3-6,12H2,1-2H3,(H,27,28)/t14-,15-
Standard InChI Key: HPFAWTWSLSXCBD-SHTZXODSSA-N
Molfile:
RDKit 2D
33 36 0 0 1 0 0 0 0 0999 V2000
8.8311 0.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7907 1.5158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7886 2.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4920 0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1903 1.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8939 0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8990 -0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2007 -1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4972 -0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6003 -1.4977 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
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 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
-2.5981 -1.5000 0.0000 C 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 -5.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5969 -6.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5945 -7.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6327 -8.1046 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2942 -8.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2923 -9.4509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0036 -7.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0438 -8.0971 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0012 -5.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5972 1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6331 3.6061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
4 2 1 1
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 4 1 0
7 10 1 6
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 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 11 1 0
20 15 1 0
18 21 1 0
21 22 2 0
22 23 1 0
23 24 1 0
23 25 2 0
25 26 1 0
25 27 1 0
27 28 1 0
27 29 2 0
29 21 1 0
12 30 1 0
30 31 2 0
30 32 1 0
32 33 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: 489.40Molecular Weight (Monoisotopic): 488.1382AlogP: 4.77#Rotatable Bonds: 6Polar Surface Area: 98.58Molecular Species: ZWITTERIONHBA: 7HBD: 3#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 6.12CX Basic pKa: 9.51CX LogP: 2.94CX LogD: 2.93Aromatic Rings: 3Heavy Atoms: 33QED Weighted: 0.43Np Likeness Score: -0.82
References 1. (2015) 1,5-naphthyridine derivatives and MELK inhibitors containing the same,