ID: ALA4878309
PubChem CID: 164625836
Max Phase: Preclinical
Molecular Formula: C37H43N5O4
Molecular Weight: 621.78
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(C)c1ccc(N2C(=O)Cc3ccc(cc3)OCCCn3cc(nn3)COc3cccc(c3)C2C(=O)NC2CCCCC2)cc1
Standard InChI: InChI=1S/C37H43N5O4/c1-26(2)28-14-16-32(17-15-28)42-35(43)22-27-12-18-33(19-13-27)45-21-7-20-41-24-31(39-40-41)25-46-34-11-6-8-29(23-34)36(42)37(44)38-30-9-4-3-5-10-30/h6,8,11-19,23-24,26,30,36H,3-5,7,9-10,20-22,25H2,1-2H3,(H,38,44)
Standard InChI Key: KSUMBNUAEBIQCH-UHFFFAOYSA-N
Molfile:
RDKit 2D
46 51 0 0 0 0 0 0 0 0999 V2000
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30.1500 -6.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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31.5779 -5.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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30.1471 -8.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.1468 -9.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.8617 -9.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.5786 -9.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.5754 -8.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.8629 -10.4932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.9489 -10.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.0181 -8.0151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.3057 -8.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5215 -10.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.2473 -10.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
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5 1 2 0
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14 18 1 0
18 19 1 0
19 20 1 0
19 21 2 0
20 22 1 0
22 23 1 0
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24 25 2 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
29 24 1 0
27 30 1 0
30 31 1 0
30 32 1 0
23 33 2 0
23 34 1 0
34 35 1 0
35 36 2 0
36 37 1 0
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39 40 2 0
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20 6 1 0
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43 44 1 0
44 1 1 0
4 45 1 0
45 46 1 0
46 42 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: Unknown | 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: 621.78 | Molecular Weight (Monoisotopic): 621.3315 | AlogP: 6.53 | #Rotatable Bonds: 4 |
| Polar Surface Area: 98.58 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 6.21 | CX LogD: 6.21 |
| Aromatic Rings: 4 | Heavy Atoms: 46 | QED Weighted: 0.28 | Np Likeness Score: -0.10 |
| 1. Hernández-Vázquez E, Amador-Sánchez YA, Cruz-Mendoza MA, Ramírez-Apán MT, Miranda LD.. (2021) Multicomponent synthesis and anti-proliferative screening of biaryl triazole-containing cyclophanes., 40 [PMID:33722739] [10.1016/j.bmcl.2021.127899] |
Source(1):