ID: ALA4799660
PubChem CID: 162676755
Max Phase: Preclinical
Molecular Formula: C40H20F9N7O6
Molecular Weight: 865.63
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=[N+]([O-])c1cc(C(F)(F)F)ccc1-c1c2nc(c3ccc([nH]3)c(-c3ccc(C(F)(F)F)cc3[N+](=O)[O-])c3ccc([nH]3)c(-c3ccc(C(F)(F)F)cc3[N+](=O)[O-])c3ccc1[nH]3)C=C2
Standard InChI: InChI=1S/C40H20F9N7O6/c41-38(42,43)18-1-4-21(32(15-18)54(57)58)35-26-9-7-24(50-26)25-8-10-27(51-25)36(22-5-2-19(39(44,45)46)16-33(22)55(59)60)29-12-14-31(53-29)37(30-13-11-28(35)52-30)23-6-3-20(40(47,48)49)17-34(23)56(61)62/h1-17,50,52-53H/b25-24-,35-26-,35-28-,36-27-,36-29-,37-30-,37-31-
Standard InChI Key: UFMPNPUEVLTQLF-VJCWWXEVSA-N
Molfile:
RDKit 2D
62 69 0 0 0 0 0 0 0 0999 V2000
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8.2617 -13.1181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2631 -12.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5595 -11.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.8551 -13.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0629 -13.3227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8451 -14.1124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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13.1279 -17.1204 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
13.1171 -15.7050 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
13.5291 -16.4140 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2.0585 -16.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6950 -15.3310 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
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1.2217 -15.8857 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
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8.2671 -10.6697 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
6.8517 -10.6697 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
7.5528 -10.2603 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0
3 4 2 0
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5 6 1 0
6 2 2 0
1 2 1 0
7 8 2 0
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10 11 2 0
11 12 1 0
12 13 1 0
13 7 1 0
9 14 1 0
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15 16 2 0
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15 18 1 0
18 5 2 0
19 20 2 0
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22 23 1 0
23 24 2 0
24 19 1 0
18 19 1 0
1 25 1 0
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26 27 2 0
27 28 1 0
28 1 2 0
12 29 2 0
26 29 1 0
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30 31 2 0
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32 33 2 0
33 34 1 0
34 35 2 0
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35 36 1 0
39 40 2 0
39 41 1 0
20 39 1 0
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
22 51 1 0
51 52 1 0
51 53 1 0
51 54 1 0
33 55 1 0
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55 58 1 0
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59 61 1 0
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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: 865.63 | Molecular Weight (Monoisotopic): 865.1331 | AlogP: 12.48 | #Rotatable Bonds: 6 |
| Polar Surface Area: 189.68 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 13.10 | CX Basic pKa: 4.18 | CX LogP: 11.61 | CX LogD: 11.61 |
| Aromatic Rings: 7 | Heavy Atoms: 62 | QED Weighted: 0.08 | Np Likeness Score: -0.31 |
| 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):