ID: ALA4085423
PubChem CID: 130423772
Max Phase: Preclinical
Molecular Formula: C43H51N3O7
Molecular Weight: 721.90
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(NC(=O)C(C)(C)C)c2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
Standard InChI: InChI=1S/C43H51N3O7/c1-43(2,3)42(47)44-31-24-35(49-7)36-22-28(31)19-33-39-27(15-17-46(33)5)21-38(50-8)40(51-9)41(39)53-37-23-30-26(20-34(37)48-6)14-16-45(4)32(30)18-25-10-12-29(52-36)13-11-25/h10-13,20-24,32-33H,14-19H2,1-9H3,(H,44,47)/t32-,33-/m0/s1
Standard InChI Key: YGQFPFSPEFPYBQ-LQJZCPKCSA-N
Molfile:
RDKit 2D
55 61 0 0 0 0 0 0 0 0999 V2000
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5.9214 -9.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.1010 -8.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.3341 -7.1401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5114 -5.3444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2134 -7.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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31 52 1 6
23 53 1 1
32 54 1 0
2 55 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: 721.90 | Molecular Weight (Monoisotopic): 721.3727 | AlogP: 8.15 | #Rotatable Bonds: 5 |
| Polar Surface Area: 90.96 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.85 | CX Basic pKa: 8.19 | CX LogP: 7.52 | CX LogD: 6.44 |
| Aromatic Rings: 4 | Heavy Atoms: 53 | QED Weighted: 0.22 | Np Likeness Score: 1.08 |
| 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] |
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