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1-(6,7-Dichloro-9-(1-methyl-1H-pyrazol-3-yl)-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-2-(methylamino)ethan-1-one
ID: ALA5092887
PubChem CID: 166631177
Max Phase: Preclinical
Molecular Formula: C18H19Cl2N5O
Molecular Weight: 392.29
Molecule Type: Unknown
Associated Items:
Names and Identifiers
Canonical SMILES: CNCC(=O)N1CCc2[nH]c3c(Cl)c(Cl)cc(-c4ccn(C)n4)c3c2C1
Standard InChI: InChI=1S/C18H19Cl2N5O/c1-21-8-15(26)25-6-4-13-11(9-25)16-10(14-3-5-24(2)23-14)7-12(19)17(20)18(16)22-13/h3,5,7,21-22H,4,6,8-9H2,1-2H3
Standard InChI Key: FXYAFKZPUXSIIR-UHFFFAOYSA-N
Molfile:
RDKit 2D
26 29 0 0 0 0 0 0 0 0999 V2000
38.9101 -12.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.9089 -13.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.6170 -13.7175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.6152 -12.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.3238 -12.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.3286 -13.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.1087 -13.5524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41.1009 -12.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.5846 -12.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.3915 -12.7959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.7209 -12.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.2372 -11.3920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41.4241 -11.4807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.2009 -13.7165 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
39.6180 -14.5346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
39.6096 -11.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.2693 -10.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.0144 -10.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.1972 -10.0093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38.9471 -10.7873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38.7148 -9.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.5659 -10.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.3782 -10.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.0824 -9.9851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43.8618 -11.2133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44.6741 -11.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 6 2 0
5 4 2 0
4 1 1 0
5 6 1 0
6 7 1 0
7 9 1 0
8 5 1 0
8 9 2 0
8 13 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
2 14 1 0
3 15 1 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 1 0
20 16 2 0
4 16 1 0
19 21 1 0
12 22 1 0
22 23 1 0
22 24 2 0
23 25 1 0
25 26 1 0
M END
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
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 |
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: 392.29 | Molecular Weight (Monoisotopic): 391.0967 | AlogP: 2.98 | #Rotatable Bonds: 3 |
Polar Surface Area: 65.95 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
#RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 13.94 | CX Basic pKa: 8.81 | CX LogP: 2.15 | CX LogD: 0.72 |
Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.72 | Np Likeness Score: -1.53 |
References
1. Tan J, Wu B, Chen T, Fan C, Zhao J, Xiong C, Feng C, Xiao R, Ding C, Tang W, Zhang A.. (2021) Synthesis and Pharmacological Evaluation of Tetrahydro-γ-carboline Derivatives as Potent Anti-inflammatory Agents Targeting Cyclic GMP-AMP Synthase., 64 (11.0): [PMID:34044539] [10.1021/acs.jmedchem.1c00398] |