ID: ALA3918908
PubChem CID: 145949139
Max Phase: Preclinical
Molecular Formula: C40H58N4O12S2
Molecular Weight: 834.02
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(NC(=O)N[C@@H]3O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](OCc4ccccc4)[C@H]3O)c2)[C@H]1O.N
Standard InChI: InChI=1S/C40H55N3O12S2.H3N/c1-5-7-19-40(20-8-6-2)25-56(48,49)32-18-17-29(43(3)4)22-30(32)33(37(40)46)27-15-12-16-28(21-27)41-39(47)42-38-35(45)36(53-23-26-13-10-9-11-14-26)34(44)31(55-38)24-54-57(50,51)52;/h9-18,21-22,31,33-38,44-46H,5-8,19-20,23-25H2,1-4H3,(H2,41,42,47)(H,50,51,52);1H3/t31-,33-,34-,35-,36+,37-,38-;/m1./s1
Standard InChI Key: MVMPTFMRTOCUNN-IKPPCVGLSA-N
Molfile:
RDKit 2D
58 61 0 0 0 0 0 0 0 0999 V2000
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27.2778 -11.4785 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
28.0781 -11.6899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.0233 -9.8162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.4400 -10.5327 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
31.8523 -9.8137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.3274 -11.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.6149 -11.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.3321 -11.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.3678 -11.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.3667 -11.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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31.4560 -12.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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29.9636 -15.8723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.9586 -15.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.1344 -14.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.5290 -13.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.7411 -13.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5621 -14.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1711 -15.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9938 -16.0688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.7750 -14.9496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.1675 -14.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3805 -14.6385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7743 -14.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9878 -14.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8076 -15.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4201 -15.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2041 -15.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1338 -13.3380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.7089 -12.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1016 -12.2871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.0533 -13.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.0579 -13.9206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6742 -10.9236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.0487 -12.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.7654 -12.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0
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6 5 2 0
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18 9 1 0
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8 25 1 0
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33 34 1 0
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36 34 1 1
36 37 1 0
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41 42 1 6
40 43 1 1
43 44 1 0
44 45 1 0
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25 57 1 0
57 58 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: 834.02 | Molecular Weight (Monoisotopic): 833.3227 | AlogP: 4.37 | #Rotatable Bonds: 16 |
| Polar Surface Area: 221.26 | Molecular Species: ACID | HBA: 12 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: -1.89 | CX Basic pKa: 2.23 | CX LogP: 3.77 | CX LogD: 2.44 |
| Aromatic Rings: 3 | Heavy Atoms: 57 | QED Weighted: 0.11 | Np Likeness Score: 0.15 |
| 1. (2010) Novel 1,4-benzothiepine 1,1-dioxide derivatives substituted by benzyl radicals, method for their preparation, pharmaceuticals comprising these compounds, and the use thereof, |
Source(1):