ID: ALA4863989
PubChem CID: 164619588
Max Phase: Preclinical
Molecular Formula: C43H53NO10
Molecular Weight: 743.89
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OCCC(=O)COc3cccc2c3)cc1OC
Standard InChI: InChI=1S/C43H53NO10/c1-48-36-19-17-28(23-37(36)49-2)16-18-35-30-13-10-14-33(24-30)53-27-32(45)20-22-52-39-26-31(25-38(50-3)41(39)51-4)40(29-11-6-5-7-12-29)42(46)44-21-9-8-15-34(44)43(47)54-35/h10,13-14,17,19,23-26,29,34-35,40H,5-9,11-12,15-16,18,20-22,27H2,1-4H3/t34-,35+,40-/m0/s1
Standard InChI Key: SZOGWFMMFBPZTI-TWBLSBBDSA-N
Molfile:
RDKit 2D
54 59 0 0 0 0 0 0 0 0999 V2000
38.2130 -2.3604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37.5101 -2.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.5114 -3.5832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36.8141 -2.3626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.8143 -1.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.1183 -1.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.4212 -1.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.4205 -2.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.1169 -2.7712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36.1192 -3.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.4209 -3.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.8239 -3.9868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.7120 -3.5923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.7140 -2.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.0175 -2.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.3167 -2.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.3170 -3.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.0181 -3.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.4231 -4.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.7180 -5.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.7199 -6.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.4334 -6.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.1299 -6.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.1245 -5.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.0214 -6.4173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.3168 -6.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.8273 -6.4088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.4367 -7.2235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36.8289 -7.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.2206 -3.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.2219 -4.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.9285 -3.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.6213 -3.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.3210 -3.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.0162 -3.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.7238 -3.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.7229 -2.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.0092 -2.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.3167 -2.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.4227 -2.3604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43.1166 -2.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.0054 -1.5514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41.7153 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.5149 -5.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.5159 -6.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.2256 -6.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.9356 -5.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.9316 -5.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.6287 -6.3998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39.6445 -7.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.7348 -7.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.9452 -7.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.2293 -7.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.9617 -8.4192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
4 2 1 1
4 5 1 0
4 9 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
10 12 2 0
11 13 1 6
13 14 1 0
13 18 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
11 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
24 19 1 0
21 25 1 0
25 26 1 0
23 27 1 0
22 28 1 0
27 29 1 0
3 30 1 0
30 31 1 0
30 32 1 6
32 33 1 0
33 34 1 0
34 35 2 0
35 36 1 0
36 37 2 0
37 38 1 0
38 39 2 0
39 34 1 0
37 40 1 0
40 41 1 0
38 42 1 0
42 43 1 0
31 44 2 0
44 45 1 0
45 46 2 0
46 47 1 0
47 48 2 0
48 31 1 0
47 49 1 0
49 50 1 0
28 51 1 0
50 52 1 0
52 53 1 0
53 29 1 0
52 54 2 0
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 |
|---|
| 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: Unknown | 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: 743.89 | Molecular Weight (Monoisotopic): 743.3669 | AlogP: 7.41 | #Rotatable Bonds: 8 |
| Polar Surface Area: 119.06 | Molecular Species: NEUTRAL | HBA: 10 | HBD: ┄ |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 7.12 | CX LogD: 7.12 |
| Aromatic Rings: 3 | Heavy Atoms: 54 | QED Weighted: 0.22 | Np Likeness Score: 0.71 |
| 1. Bauder M, Meyners C, Purder PL, Merz S, Sugiarto WO, Voll AM, Heymann T, Hausch F.. (2021) Structure-Based Design of High-Affinity Macrocyclic FKBP51 Inhibitors., 64 (6.0): [PMID:33666419] [10.1021/acs.jmedchem.0c02195] |
Source(1):