ID: ALA4520839
PubChem CID: 155542549
Max Phase: Preclinical
Molecular Formula: C37H41N15O10
Molecular Weight: 855.83
Molecule Type: Unknown
Associated Items:
Canonical SMILES: NCC1NC(=O)C[C@@H](C(N)=O)NC(=O)C(CNC(=O)c2cnc3ccccc3n2)NC(=O)CNC(=O)CNC(=O)C(CNC(=O)c2cnc3ccccc3n2)NC(=O)CNC1=O
Standard InChI: InChI=1S/C37H41N15O10/c38-10-23-33(58)46-17-31(56)50-26(13-43-34(59)24-11-40-18-5-1-3-7-20(18)47-24)36(61)45-15-29(54)42-16-30(55)51-27(37(62)52-22(32(39)57)9-28(53)49-23)14-44-35(60)25-12-41-19-6-2-4-8-21(19)48-25/h1-8,11-12,22-23,26-27H,9-10,13-17,38H2,(H2,39,57)(H,42,54)(H,43,59)(H,44,60)(H,45,61)(H,46,58)(H,49,53)(H,50,56)(H,51,55)(H,52,62)/t22-,23?,26?,27?/m0/s1
Standard InChI Key: ZKJGNYNOCIEEBP-JTWXVQRFSA-N
Molfile:
RDKit 2D
62 66 0 0 0 0 0 0 0 0999 V2000
17.6241 -5.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7304 -4.2075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.0339 -3.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6241 -3.8023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3290 -4.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3290 -5.0179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.9192 -6.6387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6241 -6.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3290 -6.6387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.3290 -7.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0339 -8.6688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.0339 -7.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7304 -7.4533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.4352 -7.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1359 -6.6387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.1359 -7.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8366 -7.8585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.5458 -7.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8366 -6.2335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.5458 -6.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2464 -6.2335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.2464 -5.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9471 -4.2075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.9471 -5.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6477 -5.4231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.4352 -3.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1359 -4.2075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.4352 -2.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7304 -2.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7304 -1.7722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.2499 -2.6374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.5458 -5.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5458 -4.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2464 -3.8023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.2605 -7.8678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2594 -8.6951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.9742 -9.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9731 -9.9369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6943 -8.6970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.2564 -10.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2550 -11.1742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.6906 -10.3472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.6927 -11.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9697 -11.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9690 -12.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6905 -12.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4101 -12.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4073 -11.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9088 -5.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1934 -5.4231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.4782 -5.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7587 -5.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4782 -4.1823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0464 -5.0094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.0515 -6.6639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.7634 -6.2486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3311 -6.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3325 -5.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6146 -5.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8989 -5.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9016 -6.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6160 -6.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5 6 1 0
8 9 1 0
12 13 1 0
16 17 1 0
20 21 1 0
24 25 1 0
2 3 1 0
3 5 1 0
5 4 2 0
6 1 1 0
1 8 1 0
8 7 2 0
9 10 1 0
10 12 1 0
12 11 2 0
13 14 1 0
14 16 1 0
16 15 2 0
17 18 1 0
18 20 1 0
20 19 2 0
21 22 1 0
22 24 1 1
24 23 2 0
2 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 1 0
28 31 1 0
22 32 1 0
32 33 1 0
33 34 2 0
33 31 1 0
18 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
37 39 2 0
38 40 2 0
40 41 1 0
41 44 2 0
43 42 2 0
42 38 1 0
43 44 1 0
44 45 1 0
45 46 2 0
46 47 1 0
47 48 2 0
48 43 1 0
1 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
51 53 2 0
52 54 2 0
54 58 1 0
57 55 1 0
55 56 2 0
56 52 1 0
57 58 1 0
58 59 2 0
59 60 1 0
60 61 2 0
61 62 1 0
62 57 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: 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: 855.83 | Molecular Weight (Monoisotopic): 855.3161 | AlogP: -6.13 | #Rotatable Bonds: 8 |
| Polar Surface Area: 382.57 | Molecular Species: NEUTRAL | HBA: 15 | HBD: 11 |
| #RO5 Violations: 3 | HBA (Lipinski): 25 | HBD (Lipinski): 13 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.10 | CX Basic pKa: 8.09 | CX LogP: -7.60 | CX LogD: -8.37 |
| Aromatic Rings: 4 | Heavy Atoms: 62 | QED Weighted: 0.08 | Np Likeness Score: 0.01 |
| 1. Jain N, Friedman SH.. (2019) Multiple weak intercalation as a strategy for the inhibition of polymerases., 29 (3): [PMID:30579791] [10.1016/j.bmcl.2018.12.027] |
Source(1):