ID: ALA4073432
PubChem CID: 130422762
Max Phase: Preclinical
Molecular Formula: C43H45N3O7S
Molecular Weight: 747.91
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(NC(=O)c2cccs2)c2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
Standard InChI: InChI=1S/C43H45N3O7S/c1-45-15-13-26-20-34(48-3)37-23-30(26)32(45)18-25-9-11-29(12-10-25)52-36-22-28(31(24-35(36)49-4)44-43(47)39-8-7-17-54-39)19-33-40-27(14-16-46(33)2)21-38(50-5)41(51-6)42(40)53-37/h7-12,17,20-24,32-33H,13-16,18-19H2,1-6H3,(H,44,47)/t32-,33-/m0/s1
Standard InChI Key: MWHAPUIREOPGRD-LQJZCPKCSA-N
Molfile:
RDKit 2D
56 63 0 0 0 0 0 0 0 0999 V2000
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9.4934 -8.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7848 -8.1799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.7240 -8.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.4309 -9.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1406 -9.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1378 -8.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.3719 -8.1803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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14.5361 -5.2251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0770 -6.6118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2543 -4.8161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9565 -8.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8705 -7.3690 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5.0711 -7.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6626 -7.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2096 -8.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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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: 747.91 | Molecular Weight (Monoisotopic): 747.2978 | AlogP: 8.48 | #Rotatable Bonds: 6 |
| Polar Surface Area: 90.96 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.19 | CX LogP: 7.48 | CX LogD: 6.41 |
| Aromatic Rings: 5 | Heavy Atoms: 54 | QED Weighted: 0.18 | Np Likeness Score: 0.76 |
| 1. Lan J, Wang N, Huang L, Liu Y, Ma X, Lou H, Chen C, Feng Y, Pan W.. (2017) Design and synthesis of novel tetrandrine derivatives as potential anti-tumor agents against human hepatocellular carcinoma., 127 [PMID:28109948] [10.1016/j.ejmech.2017.01.008] |
Source(1):