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US9187470, 117
ID: ALA3931843
PubChem CID: 118194949
Max Phase: Preclinical
Molecular Formula: C22H18N4O2
Molecular Weight: 370.41
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1cn(-c2cccc(C(=O)Nc3ccc(Oc4ccncc4)cc3)c2)cn1
Standard InChI: InChI=1S/C22H18N4O2/c1-16-14-26(15-24-16)19-4-2-3-17(13-19)22(27)25-18-5-7-20(8-6-18)28-21-9-11-23-12-10-21/h2-15H,1H3,(H,25,27)
Standard InChI Key: TXKSFDQJSFSHRB-UHFFFAOYSA-N
Molfile:
RDKit 2D
28 31 0 0 0 0 0 0 0 0999 V2000
6.1467 -1.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9531 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9511 -0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5987 -1.5004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7343 -2.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2010 -3.2956 0.0000 N 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
0.0000 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
0.0000 -1.5000 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
-3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5951 -3.0039 0.0000 N 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
-3.8934 -5.2570 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
-6.4914 -5.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7927 -6.0049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0914 -5.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3931 -5.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6896 -5.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6844 -3.7437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.3828 -2.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0863 -3.7526 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
-5.1925 -3.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 2 0
6 2 1 0
4 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 7 1 0
11 13 1 0
13 14 2 0
13 15 1 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 21 1 0
19 27 1 0
27 28 2 0
28 16 1 0
M END
Associated Targets(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: 370.41 | Molecular Weight (Monoisotopic): 370.1430 | AlogP: 4.62 | #Rotatable Bonds: 5 |
Polar Surface Area: 69.04 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 6.23 | CX LogP: 3.24 | CX LogD: 3.22 |
Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.56 | Np Likeness Score: -1.61 |
References
1. (2015) Anti-mucus drugs and uses therefor, |