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2-(6-Fluoro-3-((4-methoxybenzyl)amino)imidazo[1,2-a]pyridin-2-yl)phenol
ID: ALA3780099
Cas Number: 1885900-35-5
PubChem CID: 86280647
Max Phase: Preclinical
Molecular Formula: C21H18FN3O2
Molecular Weight: 363.39
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: COc1ccc(CNc2c(-c3ccccc3O)nc3ccc(F)cn23)cc1
Standard InChI: InChI=1S/C21H18FN3O2/c1-27-16-9-6-14(7-10-16)12-23-21-20(17-4-2-3-5-18(17)26)24-19-11-8-15(22)13-25(19)21/h2-11,13,23,26H,12H2,1H3
Standard InChI Key: QBNMSKFVSPKNSV-UHFFFAOYSA-N
Molfile:
RDKit 2D
27 30 0 0 0 0 0 0 0 0999 V2000
6.4199 1.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0791 -0.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2418 -1.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7453 -1.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0896 0.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9234 1.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3957 2.3477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1855 -2.6254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6552 -2.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1277 -4.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5962 -4.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0655 -6.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0663 -7.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5978 -6.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1285 -5.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5329 -8.6298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7323 -9.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 -0.7475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3560 -1.3452 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
8 5 1 0
9 8 2 0
10 9 1 0
10 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 12 1 0
15 18 1 0
18 19 1 0
9 20 1 0
20 21 1 0
21 22 2 0
22 8 1 0
23 21 1 0
24 23 2 0
25 24 1 0
26 25 2 0
20 26 1 0
25 27 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 |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 363.39 | Molecular Weight (Monoisotopic): 363.1383 | AlogP: 4.47 | #Rotatable Bonds: 5 |
Polar Surface Area: 58.79 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
#RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 9.11 | CX Basic pKa: 6.71 | CX LogP: 3.76 | CX LogD: 3.66 |
Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.55 | Np Likeness Score: -1.31 |
References
1. An W, Wang W, Yu T, Zhang Y, Miao Z, Meng T, Shen J.. (2016) Discovery of novel 2-phenyl-imidazo[1,2-a]pyridine analogues targeting tubulin polymerization as antiproliferative agents., 112 [PMID:26927488] [10.1016/j.ejmech.2016.02.004] |