ID: ALA4100273
PubChem CID: 137660267
Max Phase: Preclinical
Molecular Formula: C43H49N3O8
Molecular Weight: 735.88
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(NC(=O)C2CCCO2)c2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
Standard InChI: InChI=1S/C43H49N3O8/c1-45-15-13-26-20-35(48-3)38-23-30(26)32(45)18-25-9-11-29(12-10-25)53-37-22-28(31(24-36(37)49-4)44-43(47)34-8-7-17-52-34)19-33-40-27(14-16-46(33)2)21-39(50-5)41(51-6)42(40)54-38/h9-12,20-24,32-34H,7-8,13-19H2,1-6H3,(H,44,47)/t32-,33-,34?/m0/s1
Standard InChI Key: SAKBCKJMVRCSIO-FFXLMVMDSA-N
Molfile:
RDKit 2D
56 63 0 0 0 0 0 0 0 0999 V2000
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9.9846 -9.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2759 -9.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.2152 -9.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.6317 -10.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6289 -9.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9203 -9.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2755 -11.6493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9831 -12.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8630 -9.1997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1554 -9.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1556 -10.4257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3351 -9.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0272 -6.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5681 -7.6312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7454 -5.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4476 -9.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3616 -8.3884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5622 -8.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1538 -8.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7008 -9.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 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: 735.88 | Molecular Weight (Monoisotopic): 735.3520 | AlogP: 7.28 | #Rotatable Bonds: 6 |
| Polar Surface Area: 100.19 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.82 | CX Basic pKa: 8.19 | CX LogP: 6.16 | CX LogD: 5.08 |
| Aromatic Rings: 4 | Heavy Atoms: 54 | QED Weighted: 0.22 | Np Likeness Score: 1.07 |
| 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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