ID: ALA4088333
PubChem CID: 137642080
Max Phase: Preclinical
Molecular Formula: C33H20Na4O22S4
Molecular Weight: 900.80
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1cc(-c2ccc(OS(=O)(=O)[O-])cc2)oc2cc(OS(=O)(=O)[O-])cc(OCCCOc3cc(OS(=O)(=O)[O-])cc4oc(-c5ccc(OS(=O)(=O)[O-])cc5)cc(=O)c34)c12.[Na+].[Na+].[Na+].[Na+]
Standard InChI: InChI=1S/C33H24O22S4.4Na/c34-24-16-26(18-2-6-20(7-3-18)52-56(36,37)38)50-30-14-22(54-58(42,43)44)12-28(32(24)30)48-10-1-11-49-29-13-23(55-59(45,46)47)15-31-33(29)25(35)17-27(51-31)19-4-8-21(9-5-19)53-57(39,40)41;;;;/h2-9,12-17H,1,10-11H2,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47);;;;/q;4*+1/p-4
Standard InChI Key: YGURBNLZYWJVSB-UHFFFAOYSA-J
Molfile:
RDKit 2D
63 64 0 0 0 0 0 0 0 0999 V2000
16.4759 -6.3724 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0
12.7979 -14.8901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1953 -14.1804 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
13.6113 -14.8794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7532 -7.8713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9361 -7.8836 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
18.3340 -7.1698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8890 -13.7497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1899 -10.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4672 -10.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7767 -10.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8048 -11.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1101 -11.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1382 -12.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8610 -12.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5515 -12.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5234 -11.6837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2180 -11.2510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8845 -10.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6072 -10.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2977 -9.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2696 -9.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5510 -8.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8564 -9.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9643 -8.7035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3915 -11.3482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0540 -10.0989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4734 -13.7978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2148 -7.5027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1913 -14.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7869 -14.1192 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8.3779 -14.8224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1656 -7.8665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9828 -7.8706 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.5778 -7.1609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0888 -13.6956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7546 -10.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4734 -10.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1682 -10.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1484 -11.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8473 -11.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8275 -12.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1086 -12.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4138 -12.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4337 -11.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7347 -11.2104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0556 -9.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3368 -10.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6420 -9.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6619 -9.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3766 -8.7251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0755 -9.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9629 -8.6907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5620 -11.2791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2609 -11.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9798 -11.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8870 -10.0366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5048 -13.7294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7002 -7.4825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6770 -11.7399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1013 -6.3724 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0
7.6065 -15.9641 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0
14.8704 -15.3120 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0
3 2 1 0
4 3 2 0
6 5 2 0
7 6 2 0
3 8 1 0
9 10 2 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
12 17 2 0
17 18 1 0
9 18 1 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
19 24 2 0
25 6 1 0
22 25 1 0
9 19 1 0
13 26 1 0
11 27 2 0
8 15 1 0
3 28 2 0
6 29 1 0
31 30 1 0
32 31 2 0
34 33 2 0
35 34 2 0
31 36 1 0
37 38 2 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 2 0
42 43 1 0
43 44 2 0
44 45 1 0
40 45 2 0
45 46 1 0
37 46 1 0
47 48 1 0
48 49 2 0
49 50 1 0
50 51 2 0
51 52 1 0
47 52 2 0
53 34 1 0
50 53 1 0
37 47 1 0
55 56 1 0
54 55 1 0
41 54 1 0
39 57 2 0
36 43 1 0
31 58 2 0
34 59 1 0
56 60 1 0
60 26 1 0
M CHG 8 1 1 2 -1 29 -1 30 -1 59 -1 61 1 62 1 63 1
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: 900.80 | Molecular Weight (Monoisotopic): 899.9642 | AlogP: 3.81 | #Rotatable Bonds: 16 |
| Polar Surface Area: 333.28 | Molecular Species: ACID | HBA: 18 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 22 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: -3.04 | CX Basic pKa: ┄ | CX LogP: 2.39 | CX LogD: -7.11 |
| Aromatic Rings: 6 | Heavy Atoms: 59 | QED Weighted: 0.08 | Np Likeness Score: 0.32 |
| 1. Afosah DK, Al-Horani RA, Sankaranarayanan NV, Desai UR.. (2017) Potent, Selective, Allosteric Inhibition of Human Plasmin by Sulfated Non-Saccharide Glycosaminoglycan Mimetics., 60 (2): [PMID:27976897] [10.1021/acs.jmedchem.6b01474] |
Source(1):