ID: ALA4583712
PubChem CID: 117599696
Max Phase: Preclinical
Molecular Formula: C20H14N4O5
Molecular Weight: 390.36
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(OCc1ccccc1)c1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1
Standard InChI: InChI=1S/C20H14N4O5/c25-20(28-12-13-4-2-1-3-5-13)14-6-8-15(9-7-14)21-16-10-11-17(24(26)27)19-18(16)22-29-23-19/h1-11,21H,12H2
Standard InChI Key: OMUCPLAJAGAINM-UHFFFAOYSA-N
Molfile:
RDKit 2D
29 32 0 0 0 0 0 0 0 0999 V2000
26.5944 -2.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5933 -3.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.3013 -3.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2996 -2.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2971 -1.2750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.0036 -0.8643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.5882 -0.8685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.0082 -2.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.0084 -3.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.7914 -3.5748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.2751 -2.9087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.7910 -2.2429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.3016 -4.5468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.5940 -4.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8902 -4.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1831 -4.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1829 -5.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8957 -6.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5999 -5.7677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4758 -6.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7675 -5.7722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.4771 -6.9968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.0604 -6.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3520 -5.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3524 -4.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6449 -4.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9369 -4.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9408 -5.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6489 -6.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 9 1 0
8 4 1 0
4 1 2 0
4 5 1 0
5 6 1 0
5 7 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
12 8 2 0
3 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 14 1 0
17 20 1 0
20 21 1 0
20 22 2 0
21 23 1 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
29 24 1 0
M CHG 2 5 1 6 -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: 390.36 | Molecular Weight (Monoisotopic): 390.0964 | AlogP: 4.23 | #Rotatable Bonds: 6 |
| Polar Surface Area: 120.39 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.43 | CX LogD: 4.43 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.29 | Np Likeness Score: -1.29 |
| 1. (2014) Potent analogues of the c-myc inhibitor 10074-g5 with improved cell permeability, |
| 2. Mancini RS, Barden CJ, Weaver DF, Reed MA.. (2021) Furazans in Medicinal Chemistry., 64 (4.0): [PMID:33569941] [10.1021/acs.jmedchem.0c01901] |
Source(2):