ID: ALA203874
PubChem CID: 44408018
Max Phase: Preclinical
Molecular Formula: C45H61NO15
Molecular Weight: 855.97
Molecule Type: Small molecule
Associated Items:
Synonyms: SB-T-1104 | CHEMBL203874|SB-T-1104
Canonical SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)C3CC3)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)C12)C3(C)C
Standard InChI: InChI=1S/C45H61NO15/c1-22(2)18-27(46-40(54)61-41(5,6)7)32(49)39(53)57-28-20-45(55)36(59-38(52)25-14-12-11-13-15-25)34-43(10,29(48)19-30-44(34,21-56-30)60-24(4)47)35(50)33(58-37(51)26-16-17-26)31(23(28)3)42(45,8)9/h11-15,22,26-30,32-34,36,48-49,55H,16-21H2,1-10H3,(H,46,54)/t27-,28-,29-,30+,32+,33+,34?,36-,43+,44-,45+/m0/s1
Standard InChI Key: FMGFMSYAVIRKIH-OMBWZAKXSA-N
Molfile:
RDKit 2D
62 67 0 0 1 0 0 0 0 0999 V2000
12.1054 -6.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3919 -7.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3944 -8.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1040 -8.4543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8234 -7.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4231 -6.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6065 -6.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8290 -8.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6509 -8.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0840 -6.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1967 -7.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4904 -6.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7284 -6.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6310 -5.2405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0759 -5.7087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5093 -5.2295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6030 -7.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9552 -7.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4526 -8.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1006 -7.8040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8175 -6.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6467 -7.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6768 -6.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8216 -8.8631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6798 -8.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9654 -8.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2506 -8.4528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9654 -7.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5335 -8.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8215 -8.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5273 -7.2205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2508 -9.2793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1909 -5.4381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0113 -8.7800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6130 -9.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0394 -10.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7880 -9.5187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6385 -10.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0643 -11.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8901 -11.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2882 -10.8927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8601 -10.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9468 -8.4756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6571 -8.8953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6487 -9.7203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3758 -8.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1045 -8.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3925 -8.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0983 -7.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1088 -6.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2838 -6.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5194 -5.7848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1048 -5.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6880 -4.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8182 -4.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3937 -5.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4229 -4.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8534 -4.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2247 -4.4508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6626 -3.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0657 -3.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5255 -6.7703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
27 29 1 0
12 13 1 0
29 30 1 6
10 6 1 0
29 31 1 0
6 14 2 0
27 32 1 6
6 7 1 0
7 33 1 1
10 15 1 1
9 34 1 6
7 1 1 0
34 35 1 0
13 16 1 1
35 36 1 0
17 18 1 0
35 37 2 0
1 5 1 0
36 38 2 0
5 8 1 0
38 39 1 0
8 4 1 0
39 40 2 0
2 3 1 0
40 41 1 0
18 19 1 0
41 42 2 0
42 36 1 0
19 20 1 0
18 43 1 6
17 20 1 0
43 44 1 0
8 9 1 0
44 45 1 0
5 21 1 0
44 46 2 0
10 11 1 0
30 47 1 0
5 22 1 0
47 48 1 0
47 49 1 0
3 4 1 0
2 23 1 0
31 50 1 0
1 2 2 0
50 51 2 0
8 24 1 1
50 52 1 0
52 53 1 0
3 25 1 6
53 54 1 0
9 11 1 0
53 55 1 0
25 26 1 0
53 56 1 0
10 13 1 0
33 57 1 0
26 27 1 0
57 58 1 0
11 18 1 0
57 59 2 0
60 58 1 0
61 60 1 0
58 61 1 0
26 28 2 0
17 12 1 0
17 62 1 6
M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 855.97 | Molecular Weight (Monoisotopic): 855.4041 | AlogP: 3.89 | #Rotatable Bonds: 11 |
| Polar Surface Area: 230.52 | Molecular Species: NEUTRAL | HBA: 15 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.84 | CX Basic pKa: ┄ | CX LogP: 4.02 | CX LogD: 4.02 |
| Aromatic Rings: 1 | Heavy Atoms: 61 | QED Weighted: 0.14 | Np Likeness Score: 1.87 |
| 1. Kuznetsova L, Chen J, Sun L, Wu X, Pepe A, Veith JM, Pera P, Bernacki RJ, Ojima I.. (2006) Syntheses and evaluation of novel fatty acid-second-generation taxoid conjugates as promising anticancer agents., 16 (4): [PMID:16298526] [10.1016/j.bmcl.2005.10.089] |
Source(1):