ID: ALA4073034
PubChem CID: 137640326
Max Phase: Preclinical
Molecular Formula: C49H49N3O7
Molecular Weight: 791.95
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(NC(=O)c2cccc3ccccc23)c2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
Standard InChI: InChI=1S/C49H49N3O7/c1-51-20-18-31-24-41(54-3)44-27-37(31)39(51)22-29-14-16-34(17-15-29)58-43-26-33(23-40-46-32(19-21-52(40)2)25-45(56-5)47(57-6)48(46)59-44)38(28-42(43)55-4)50-49(53)36-13-9-11-30-10-7-8-12-35(30)36/h7-17,24-28,39-40H,18-23H2,1-6H3,(H,50,53)/t39-,40-/m0/s1
Standard InChI Key: UKZVIEDZOZDICP-ZAQUEYBZSA-N
Molfile:
RDKit 2D
61 69 0 0 0 0 0 0 0 0999 V2000
9.5985 -9.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5974 -10.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3054 -11.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0151 -10.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0122 -9.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3036 -9.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2289 -4.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2278 -5.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9358 -6.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9340 -4.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8886 -5.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3052 -5.9616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3024 -5.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5937 -4.7336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5955 -6.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8844 -5.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1798 -6.3733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1802 -7.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8913 -7.5999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6021 -7.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5950 -3.9182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8861 -3.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0109 -4.7290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0078 -3.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8555 -6.5960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6426 -4.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6432 -5.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3524 -6.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0657 -5.7979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.0651 -4.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3513 -4.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5230 -4.5669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8154 -4.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8932 -8.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3117 -7.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2558 -11.0823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2429 -9.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2417 -10.6712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9498 -11.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6594 -10.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6566 -9.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9480 -9.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3032 -12.0207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0108 -12.4295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8907 -9.5712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1831 -9.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1833 -10.7971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3628 -9.4368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0549 -6.6159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5958 -8.0027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7731 -6.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4753 -9.5715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4787 -8.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7718 -8.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0632 -8.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7735 -9.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0687 -9.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3678 -9.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3705 -10.7959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0800 -11.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7780 -10.7887 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
9 27 2 0
26 10 2 0
10 7 1 0
11 16 2 0
15 12 2 0
12 13 1 0
13 14 2 0
14 11 1 0
15 16 1 0
15 20 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
21 22 1 0
14 21 1 0
23 24 1 0
13 23 1 0
12 25 1 0
25 8 1 0
26 27 1 0
26 31 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
32 33 1 0
7 32 1 0
19 34 1 0
20 35 1 0
35 6 1 0
4 36 1 0
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
52 53 2 0
53 54 1 0
54 55 2 0
55 57 1 0
56 52 1 0
56 57 1 0
57 58 2 0
58 59 1 0
59 60 2 0
60 61 1 0
61 56 2 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: 791.95 | Molecular Weight (Monoisotopic): 791.3571 | AlogP: 9.57 | #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: ┄ | CX Basic pKa: 8.19 | CX LogP: 8.56 | CX LogD: 7.48 |
| Aromatic Rings: 6 | Heavy Atoms: 59 | QED Weighted: 0.18 | Np Likeness Score: 0.86 |
| 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):