ID: ALA4084398
PubChem CID: 132085608
Max Phase: Preclinical
Molecular Formula: C27H35FN4O
Molecular Weight: 450.60
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)N1CCN(c2ccc([C@H]3CN([C@H]4CCc5cccc(F)c54)C[C@@H]3N(C)C)cc2)CC1
Standard InChI: InChI=1S/C27H35FN4O/c1-19(33)30-13-15-31(16-14-30)22-10-7-20(8-11-22)23-17-32(18-26(23)29(2)3)25-12-9-21-5-4-6-24(28)27(21)25/h4-8,10-11,23,25-26H,9,12-18H2,1-3H3/t23-,25+,26+/m1/s1
Standard InChI Key: HONKOMBKMLYRBQ-AFESJLNVSA-N
Molfile:
RDKit 2D
33 37 0 0 0 0 0 0 0 0999 V2000
15.7510 -6.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0080 -7.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5355 -8.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0196 -8.7282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.7954 -8.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7905 -7.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4483 -7.1691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.1971 -7.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3571 -6.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7716 -9.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2963 -6.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0398 -5.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2387 -5.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6946 -5.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9540 -6.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9807 -4.3083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.2580 -10.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7818 -10.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0029 -10.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0006 -9.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2947 -9.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5906 -9.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5970 -10.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3034 -10.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2914 -8.5466 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
15.5280 -3.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2729 -2.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4729 -2.7584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.9284 -3.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1838 -4.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2178 -1.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7625 -1.3729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4179 -1.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 2 1 0
6 7 1 1
7 8 1 0
7 9 1 0
10 4 1 1
1 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 1 1 0
13 16 1 0
10 20 1 0
19 18 1 0
17 10 1 0
17 18 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
24 19 1 0
21 25 1 0
16 26 1 0
16 30 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
28 31 1 0
31 32 2 0
31 33 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: 450.60 | Molecular Weight (Monoisotopic): 450.2795 | AlogP: 3.51 | #Rotatable Bonds: 4 |
| Polar Surface Area: 30.03 | Molecular Species: BASE | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.25 | CX LogP: 3.36 | CX LogD: 1.52 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.71 | Np Likeness Score: -0.81 |
| 1. Wang Y, Edalji RP, Panchal SC, Sun C, Djuric SW, Vasudevan A.. (2017) Are We There Yet? Applying Thermodynamic and Kinetic Profiling on Embryonic Ectoderm Development (EED) Hit-to-Lead Program., 60 (20): [PMID:28926243] [10.1021/acs.jmedchem.7b00576] |
Source(1):