ID: ALA4091251
PubChem CID: 137642624
Max Phase: Preclinical
Molecular Formula: C42H47N3O7
Molecular Weight: 705.85
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(NC(=O)C2CC2)c2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
Standard InChI: InChI=1S/C42H47N3O7/c1-44-15-13-26-19-34(47-3)37-22-30(26)32(44)17-24-7-11-29(12-8-24)51-36-21-28(31(23-35(36)48-4)43-42(46)25-9-10-25)18-33-39-27(14-16-45(33)2)20-38(49-5)40(50-6)41(39)52-37/h7-8,11-12,19-23,25,32-33H,9-10,13-18H2,1-6H3,(H,43,46)/t32-,33-/m0/s1
Standard InChI Key: CZKAOULAWIKIHG-LQJZCPKCSA-N
Molfile:
RDKit 2D
54 61 0 0 0 0 0 0 0 0999 V2000
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8.6316 -10.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3396 -10.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0493 -10.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0465 -9.5715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3379 -9.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2631 -4.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2620 -5.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9700 -5.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9683 -4.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9229 -4.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3394 -5.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3366 -4.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6280 -4.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6298 -5.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9186 -5.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2140 -5.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2144 -6.7879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9256 -7.1954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6363 -6.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6293 -3.5137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9204 -3.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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15.0993 -4.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3856 -4.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5572 -4.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8496 -4.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9274 -8.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3459 -7.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2901 -10.6779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2771 -9.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2759 -10.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9840 -10.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6936 -10.2663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6908 -9.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9822 -9.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3374 -11.6163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0450 -12.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9249 -9.1667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2173 -9.5755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2175 -10.3927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3970 -9.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0891 -6.2115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6300 -7.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8073 -5.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5095 -9.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1008 -8.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6924 -9.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
7 8 2 0
8 9 1 0
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26 10 2 0
10 7 1 0
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15 12 2 0
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15 16 1 0
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16 17 1 0
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28 29 1 0
29 30 1 0
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32 33 1 0
7 32 1 0
19 34 1 0
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35 6 1 0
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37 38 2 0
38 39 1 0
39 40 2 0
40 41 1 0
41 42 2 0
42 37 1 0
36 38 1 0
43 44 1 0
3 43 1 0
1 45 1 0
45 46 1 0
46 47 2 0
41 48 1 0
48 28 1 0
28 49 1 6
20 50 1 1
29 51 1 0
46 52 1 0
53 52 1 0
54 53 1 0
52 54 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: 705.85 | Molecular Weight (Monoisotopic): 705.3414 | AlogP: 7.51 | #Rotatable Bonds: 6 |
| 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: 13.97 | CX Basic pKa: 8.19 | CX LogP: 6.50 | CX LogD: 5.42 |
| Aromatic Rings: 4 | Heavy Atoms: 52 | QED Weighted: 0.22 | Np Likeness Score: 1.01 |
| 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):