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4-(6-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyridazin-3-yl)-1H-indole
ID: ALA1082315
PubChem CID: 46891586
Max Phase: Preclinical
Molecular Formula: C18H19N5
Molecular Weight: 305.38
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2cccc3[nH]ccc23)nn1
Standard InChI: InChI=1S/C18H19N5/c1-22-10-13-9-12(22)11-23(13)18-6-5-17(20-21-18)14-3-2-4-16-15(14)7-8-19-16/h2-8,12-13,19H,9-11H2,1H3/t12-,13-/m0/s1
Standard InChI Key: WWJUMKBYECETBC-STQMWFEESA-N
Molfile:
RDKit 2D
25 29 0 0 0 0 0 0 0 0999 V2000
15.3188 -21.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1335 -21.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5394 -20.3771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.1335 -19.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3188 -19.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9059 -20.3771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.3515 -20.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7585 -21.0857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.5719 -21.0880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.9841 -20.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5737 -19.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7581 -19.6721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0912 -20.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3125 -20.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3125 -18.8467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1271 -21.8952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
19.8097 -20.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0462 -19.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2212 -19.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4635 -20.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0540 -21.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2237 -21.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9642 -21.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6340 -22.3785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3074 -21.8930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9 10 2 0
10 11 1 0
11 12 2 0
12 7 1 0
3 7 1 0
6 13 1 0
5 14 1 0
2 14 1 0
5 15 1 1
2 16 1 1
17 22 2 0
1 2 1 0
20 18 1 0
1 6 1 0
18 19 2 0
19 17 1 0
10 17 1 0
20 21 2 0
2 3 1 0
21 22 1 0
3 4 1 0
4 5 1 0
5 6 1 0
7 8 2 0
8 9 1 0
22 23 1 0
23 24 2 0
24 25 1 0
25 21 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: 305.38 | Molecular Weight (Monoisotopic): 305.1640 | AlogP: 2.52 | #Rotatable Bonds: 2 |
Polar Surface Area: 48.05 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 7.68 | CX LogP: 2.47 | CX LogD: 2.00 |
Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.79 | Np Likeness Score: -0.65 |
References
1. Li T, Bunnelle WH, Ryther KB, Anderson DJ, Malysz J, Helfrich R, Grønlien JH, Håkerud M, Peters D, Schrimpf MR, Gopalakrishnan M, Ji J.. (2010) Syntheses and structure-activity relationship (SAR) studies of 2,5-diazabicyclo[2.2.1]heptanes as novel alpha7 neuronal nicotinic receptor (NNR) ligands., 20 (12): [PMID:20472430] [10.1016/j.bmcl.2010.04.105] |