ID: ALA4096729
PubChem CID: 137653165
Max Phase: Preclinical
Molecular Formula: C42H48ClN3O7
Molecular Weight: 742.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(NC(=O)CCCCl)c2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
Standard InChI: InChI=1S/C42H48ClN3O7/c1-45-16-13-26-20-34(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)44-39(47)8-7-15-43)19-33-40-27(14-17-46(33)2)21-38(50-5)41(51-6)42(40)53-37/h9-12,20-24,32-33H,7-8,13-19H2,1-6H3,(H,44,47)/t32-,33-/m0/s1
Standard InChI Key: WPEVVDKTGSAJNI-LQJZCPKCSA-N
Molfile:
RDKit 2D
55 61 0 0 0 0 0 0 0 0999 V2000
8.9478 -8.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0719 -9.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0708 -9.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7788 -10.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4885 -9.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4857 -9.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7770 -8.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7023 -4.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7012 -4.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4092 -5.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4074 -3.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3621 -4.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7786 -5.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7758 -4.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0672 -3.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0690 -5.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3578 -5.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6532 -5.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6536 -6.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3648 -6.7002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.0755 -6.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0685 -3.0185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3595 -2.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4843 -3.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4813 -3.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3289 -5.6963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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16.8259 -5.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5391 -4.8981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.5385 -4.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8247 -3.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9964 -3.6672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2888 -4.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3666 -7.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7851 -6.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7293 -10.1826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7163 -8.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7151 -9.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4232 -10.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1328 -9.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1300 -8.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4214 -8.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7766 -11.1210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4842 -11.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3641 -8.6714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6565 -9.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6567 -9.8974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8362 -8.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5283 -5.7162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0692 -7.1030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2465 -5.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2402 -9.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5324 -8.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8248 -9.0805 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 2 1 0
8 9 2 0
9 10 1 0
10 28 2 0
27 11 2 0
11 8 1 0
12 17 2 0
16 13 2 0
13 14 1 0
14 15 2 0
15 12 1 0
16 17 1 0
16 21 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
22 23 1 0
15 22 1 0
24 25 1 0
14 24 1 0
13 26 1 0
26 9 1 0
27 28 1 0
27 32 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
33 34 1 0
8 33 1 0
20 35 1 0
21 36 1 0
36 7 1 0
5 37 1 0
38 39 2 0
39 40 1 0
40 41 2 0
41 42 1 0
42 43 2 0
43 38 1 0
37 39 1 0
44 45 1 0
4 44 1 0
2 46 1 0
46 47 1 0
47 1 1 0
47 48 2 0
42 49 1 0
49 29 1 0
29 50 1 6
21 51 1 1
30 52 1 0
1 53 1 0
53 54 1 0
54 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: 742.31 | Molecular Weight (Monoisotopic): 741.3181 | AlogP: 8.12 | #Rotatable Bonds: 8 |
| 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: 6.78 | CX LogD: 5.70 |
| Aromatic Rings: 4 | Heavy Atoms: 53 | QED Weighted: 0.18 | Np Likeness Score: 1.06 |
| 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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