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SID24811722
ID: ALA3196234
PubChem CID: 46498043
Max Phase: Preclinical
Molecular Formula: C20H16BrN3O2
Molecular Weight: 410.27
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(N/N=C/c1cccnc1)c1ccccc1OCc1cccc(Br)c1
Standard InChI: InChI=1S/C20H16BrN3O2/c21-17-7-3-5-15(11-17)14-26-19-9-2-1-8-18(19)20(25)24-23-13-16-6-4-10-22-12-16/h1-13H,14H2,(H,24,25)/b23-13+
Standard InChI Key: KYASGNPPCNMSKJ-YDZHTSKRSA-N
Molfile:
RDKit 2D
26 28 0 0 0 0 0 0 0 0999 V2000
2.3383 -1.3500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
-2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5549 -5.4120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5973 -7.5110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2991 -8.2641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -10.5181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8934 -5.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5951 -6.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1924 -6.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1925 -3.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5972 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4914 -5.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4915 -3.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0030 -10.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3012 -9.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2961 -9.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0030 -12.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2960 -12.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -12.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0
2 8 1 0
2 13 1 0
3 9 2 0
4 5 1 0
4 9 1 0
5 20 2 0
6 23 2 0
6 26 1 0
7 8 1 0
7 9 1 0
7 10 2 0
8 11 2 0
10 14 1 0
11 15 1 0
12 13 1 0
12 16 2 0
12 18 1 0
14 15 2 0
16 17 1 0
17 21 2 0
18 22 2 0
19 20 1 0
19 23 1 0
19 24 2 0
21 22 1 0
24 25 1 0
25 26 2 0
M END
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
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 |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 410.27 | Molecular Weight (Monoisotopic): 409.0426 | AlogP: 4.19 | #Rotatable Bonds: 6 |
Polar Surface Area: 63.58 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 9.93 | CX Basic pKa: 4.38 | CX LogP: 4.08 | CX LogD: 4.08 |
Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.49 | Np Likeness Score: -1.82 |
References
1. PubChem BioAssay data set, |