ID: ALA4751824
PubChem CID: 162653386
Max Phase: Preclinical
Molecular Formula: C43H38N10O6
Molecular Weight: 790.84
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CN(C)c1ccc(-c2c3nc(c4ccc([nH]4)c(-c4ccc(N(C)C)cc4[N+](=O)[O-])c4ccc([nH]4)c(-c4ccc(N(C)C)cc4[N+](=O)[O-])c4ccc2[nH]4)C=C3)c([N+](=O)[O-])c1
Standard InChI: InChI=1S/C43H38N10O6/c1-48(2)24-7-10-27(38(21-24)51(54)55)41-32-15-13-30(44-32)31-14-16-33(45-31)42(28-11-8-25(49(3)4)22-39(28)52(56)57)35-18-20-37(47-35)43(36-19-17-34(41)46-36)29-12-9-26(50(5)6)23-40(29)53(58)59/h7-23,44,46-47H,1-6H3/b31-30-,41-32-,41-34-,42-33-,42-35-,43-36-,43-37-
Standard InChI Key: IIPGRXDTEPMXMI-APYCGDATSA-N
Molfile:
RDKit 2D
59 66 0 0 0 0 0 0 0 0999 V2000
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23.6232 -13.6201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3290 -13.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3304 -12.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6268 -11.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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23.6267 -11.1774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.3344 -10.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9190 -10.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1258 -16.2121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.7623 -15.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6303 -16.9180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.7812 -16.5149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.1952 -17.2194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1844 -15.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 2 2 0
1 2 1 0
7 8 2 0
8 9 1 0
7 10 1 0
10 11 2 0
11 12 1 0
12 13 1 0
13 7 1 0
9 14 1 0
14 15 1 0
15 16 2 0
16 17 1 0
17 9 2 0
15 18 1 0
18 5 2 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
18 19 1 0
1 25 1 0
25 26 1 0
26 27 2 0
27 28 1 0
28 1 2 0
12 29 2 0
26 29 1 0
29 30 1 0
30 31 2 0
31 32 1 0
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34 35 2 0
35 30 1 0
36 37 2 0
36 38 1 0
35 36 1 0
39 40 2 0
39 41 1 0
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42 43 2 0
43 44 1 0
44 45 2 0
45 46 1 0
46 47 2 0
47 42 1 0
8 42 1 0
47 48 1 0
48 49 2 0
48 50 1 0
45 51 1 0
51 52 1 0
51 53 1 0
33 54 1 0
54 55 1 0
54 56 1 0
22 57 1 0
57 58 1 0
57 59 1 0
M CHG 6 36 1 38 -1 39 1 41 -1 48 1 50 -1
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: 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: 790.84 | Molecular Weight (Monoisotopic): 790.2976 | AlogP: 9.62 | #Rotatable Bonds: 9 |
| Polar Surface Area: 199.40 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 13.32 | CX Basic pKa: 4.18 | CX LogP: 9.30 | CX LogD: 9.30 |
| Aromatic Rings: 7 | Heavy Atoms: 59 | QED Weighted: 0.09 | Np Likeness Score: -0.25 |
| 1. Bucher, Leo, Kappler-Gratias, Sandrine, Desbois, Nicolas, Bystricky, Kerstin, Gallardo, Franck, Gros, Claude P.. (2020) A3- and A2B-nitrocorroles: synthesis and antiviral activity evaluation against human cytomegalovirus infection, 11 (7): [PMID:33479674] [10.1039/d0md00034e] |
Source(1):