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7-Chloro-3-[(4-phenylpiperazin-1-yl)methyl]-1Hpyrrolo[2,3-c]pyridine
ID: ALA559868
PubChem CID: 45267435
Max Phase: Preclinical
Molecular Formula: C18H19ClN4
Molecular Weight: 326.83
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: Clc1nccc2c(CN3CCN(c4ccccc4)CC3)c[nH]c12
Standard InChI: InChI=1S/C18H19ClN4/c19-18-17-16(6-7-20-18)14(12-21-17)13-22-8-10-23(11-9-22)15-4-2-1-3-5-15/h1-7,12,21H,8-11,13H2
Standard InChI Key: CIQQYYDWFNUHDM-UHFFFAOYSA-N
Molfile:
RDKit 2D
23 26 0 0 0 0 0 0 0 0999 V2000
5.6591 -12.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6591 -13.6756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9446 -14.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9446 -12.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2302 -12.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2302 -13.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4455 -13.9305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9606 -13.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4455 -12.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9446 -14.9131 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.1906 -11.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7426 -11.1979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4877 -10.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0397 -9.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8467 -9.9717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1016 -10.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5496 -11.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3987 -9.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1438 -8.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6958 -7.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5028 -8.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7577 -8.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2057 -9.5301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9 11 1 0
11 12 1 0
12 13 1 0
2 3 1 0
3 6 2 0
1 2 2 0
5 4 2 0
6 7 1 0
12 17 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
7 8 1 0
8 9 2 0
18 19 2 0
9 5 1 0
19 20 1 0
4 1 1 0
20 21 2 0
3 10 1 0
21 22 1 0
5 6 1 0
22 23 2 0
23 18 1 0
15 18 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: 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: 326.83 | Molecular Weight (Monoisotopic): 326.1298 | AlogP: 3.54 | #Rotatable Bonds: 3 |
Polar Surface Area: 35.16 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 13.23 | CX Basic pKa: 7.23 | CX LogP: 3.36 | CX LogD: 3.14 |
Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.75 | Np Likeness Score: -1.32 |
References
1. Linz S, Müller J, Hübner H, Gmeiner P, Troschütz R.. (2009) Design, synthesis and dopamine D4 receptor binding activities of new N-heteroaromatic 5/6-ring Mannich bases., 17 (13): [PMID:19481941] [10.1016/j.bmc.2009.05.015] |