ID: ALA3651553
PubChem CID: 44129335
Max Phase: Preclinical
Molecular Formula: C44H51N5O5
Molecular Weight: 729.92
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1Cn2c(-c3ccc(OCc4cc(N5CCCC5=O)ccc4N4CCOCC4)cc3)c(C3CCCCC3)c3ccc(cc32)C(=O)NCC/C=C\CCN1
Standard InChI: InChI=1S/C44H51N5O5/c50-40-29-49-39-28-33(44(52)46-21-7-2-1-6-20-45-40)14-18-37(39)42(31-9-4-3-5-10-31)43(49)32-12-16-36(17-13-32)54-30-34-27-35(48-22-8-11-41(48)51)15-19-38(34)47-23-25-53-26-24-47/h1-2,12-19,27-28,31H,3-11,20-26,29-30H2,(H,45,50)(H,46,52)/b2-1-
Standard InChI Key: DCGRFSHQZACNDR-UPHRSURJSA-N
Molfile:
RDKit 2D
54 61 0 0 0 0 0 0 0 0999 V2000
3.5725 3.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6807 2.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4672 3.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.6073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1555 5.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4547 5.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8018 5.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0406 6.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9274 7.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1651 8.3980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0498 9.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2875 10.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6395 10.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8782 10.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7651 12.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4131 13.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1744 12.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8218 12.8893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5816 12.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2307 12.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9150 9.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3724 10.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4084 8.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9870 7.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2185 4.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9824 4.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5371 2.8798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4308 1.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6808 2.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4672 3.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5875 -0.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7810 -0.5025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1240 -1.8037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1203 -2.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1203 -2.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1240 -1.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5875 -0.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4307 1.1147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
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42 45 1 0
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51 52 1 0
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53 54 1 0
54 2 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: 729.92 | Molecular Weight (Monoisotopic): 729.3890 | AlogP: 7.09 | #Rotatable Bonds: 7 |
| Polar Surface Area: 105.14 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.67 | CX LogD: 5.67 |
| Aromatic Rings: 4 | Heavy Atoms: 54 | QED Weighted: 0.20 | Np Likeness Score: -0.58 |
| 1. (2013) Macrocyclic indoles as hepatitis C virus inhibitors, |
Source(1):