The store will not work correctly when cookies are disabled.
N-(6-chloro-7-fluoro-5-phenyl-1H-indazol-3-yl)butyramide
ID: ALA1086427
PubChem CID: 46881853
Max Phase: Preclinical
Molecular Formula: C17H15ClFN3O
Molecular Weight: 331.78
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: CCCC(=O)Nc1n[nH]c2c(F)c(Cl)c(-c3ccccc3)cc12
Standard InChI: InChI=1S/C17H15ClFN3O/c1-2-6-13(23)20-17-12-9-11(10-7-4-3-5-8-10)14(18)15(19)16(12)21-22-17/h3-5,7-9H,2,6H2,1H3,(H2,20,21,22,23)
Standard InChI Key: PREQLWGLUIHGJV-UHFFFAOYSA-N
Molfile:
RDKit 2D
23 25 0 0 0 0 0 0 0 0999 V2000
15.6902 -10.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6891 -11.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4039 -11.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4021 -9.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1175 -10.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1177 -11.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9082 -11.2798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.3965 -10.6073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.9078 -9.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1624 -9.1492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.8804 -8.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5913 -9.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8874 -7.9178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.3093 -8.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0202 -9.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9762 -11.4354 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
14.9778 -9.7836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9789 -8.9575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2652 -8.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5498 -8.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5527 -9.7873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2670 -10.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4041 -12.2610 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
10 11 1 0
11 12 1 0
2 3 1 0
11 13 2 0
3 6 2 0
12 14 1 0
1 2 2 0
14 15 1 0
5 4 2 0
2 16 1 0
6 7 1 0
7 8 1 0
17 18 2 0
8 9 2 0
18 19 1 0
9 5 1 0
19 20 2 0
4 1 1 0
20 21 1 0
9 10 1 0
21 22 2 0
22 17 1 0
1 17 1 0
5 6 1 0
3 23 1 0
M END
Associated Targets(Human)
Associated Targets(non-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 |
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: 331.78 | Molecular Weight (Monoisotopic): 331.0888 | AlogP: 4.76 | #Rotatable Bonds: 4 |
Polar Surface Area: 57.78 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
#RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 8.95 | CX Basic pKa: 1.06 | CX LogP: 4.67 | CX LogD: 4.66 |
Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.72 | Np Likeness Score: -1.05 |
References
1. Lesuisse D, Dutruc-Rosset G, Tiraboschi G, Dreyer MK, Maignan S, Chevalier A, Halley F, Bertrand P, Burgevin MC, Quarteronet D, Rooney T.. (2010) Rational design of potent GSK3beta inhibitors with selectivity for Cdk1 and Cdk2., 20 (6): [PMID:20167481] [10.1016/j.bmcl.2010.01.114] |