ID: ALA1087173
PubChem CID: 46881398
Max Phase: Preclinical
Molecular Formula: C21H27F3N4O
Molecular Weight: 408.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(C)c(N2CCCn3c2nc(C(F)(F)F)c3CN2CCOCC2)c(C)c1
Standard InChI: InChI=1S/C21H27F3N4O/c1-14-11-15(2)18(16(3)12-14)28-6-4-5-27-17(13-26-7-9-29-10-8-26)19(21(22,23)24)25-20(27)28/h11-12H,4-10,13H2,1-3H3
Standard InChI Key: NNEWWUORCZNVGV-UHFFFAOYSA-N
Molfile:
RDKit 2D
29 32 0 0 0 0 0 0 0 0999 V2000
5.7816 -9.9502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5015 -9.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5178 -8.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8142 -8.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2884 -9.7705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0778 -9.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0898 -8.7015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3068 -8.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8138 -9.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1039 -7.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3399 -7.3248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7652 -10.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0407 -11.1718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0240 -11.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7307 -12.4233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4557 -12.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4688 -11.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1901 -10.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3352 -10.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7155 -13.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9888 -9.0894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5849 -8.3700 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2.5678 -9.7989 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2.1612 -9.0701 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3.3073 -6.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5790 -6.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8816 -6.5608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9173 -7.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6503 -7.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13 14 1 0
1 2 1 0
14 15 2 0
2 3 1 0
15 16 1 0
5 6 2 0
16 17 2 0
17 12 1 0
7 8 1 0
17 18 1 0
8 9 2 0
13 19 1 0
9 5 1 0
15 20 1 0
3 4 1 0
9 21 1 0
8 10 1 0
21 22 1 0
6 7 1 0
21 23 1 0
10 11 1 0
21 24 1 0
11 25 1 0
1 12 1 0
7 4 1 0
12 13 2 0
6 1 1 0
11 29 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 408.47 | Molecular Weight (Monoisotopic): 408.2137 | AlogP: 4.20 | #Rotatable Bonds: 3 |
| Polar Surface Area: 33.53 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.83 | CX LogP: 4.76 | CX LogD: 4.76 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.76 | Np Likeness Score: -1.48 |
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