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1-(3-Ethynylazulen-1-ylmethyl)-4-(2-methoxyphenyl)piperazine
ID: ALA2207632
PubChem CID: 71461481
Max Phase: Preclinical
Molecular Formula: C24H24N2O
Molecular Weight: 356.47
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: C#Cc1cc(CN2CCN(c3ccccc3OC)CC2)c2cccccc1-2
Standard InChI: InChI=1S/C24H24N2O/c1-3-19-17-20(22-10-6-4-5-9-21(19)22)18-25-13-15-26(16-14-25)23-11-7-8-12-24(23)27-2/h1,4-12,17H,13-16,18H2,2H3
Standard InChI Key: HNCOLMVXXZHGHT-UHFFFAOYSA-N
Molfile:
RDKit 2D
27 30 0 0 0 0 0 0 0 0999 V2000
0.9116 -4.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6568 -4.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7187 -5.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2279 -6.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0547 -6.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3968 -5.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5773 -5.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3948 -5.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7194 -5.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1030 -4.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0892 -3.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7973 -3.3320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5213 -3.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2273 -3.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2178 -2.4848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4969 -2.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7845 -2.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9247 -2.0598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6468 -2.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3545 -2.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3412 -1.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6144 -0.8114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9098 -1.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6597 -3.2881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3811 -3.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8163 -6.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2407 -7.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 6 1 0
1 3 1 0
3 4 2 0
7 5 2 0
4 5 1 0
6 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 6 2 0
10 11 1 0
11 12 1 0
12 13 1 0
12 17 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 18 1 0
15 18 1 0
19 24 1 0
24 25 1 0
8 26 1 0
26 27 3 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: 356.47 | Molecular Weight (Monoisotopic): 356.1889 | AlogP: 4.10 | #Rotatable Bonds: 4 |
Polar Surface Area: 15.71 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 7.95 | CX LogP: 4.64 | CX LogD: 3.98 |
Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.65 | Np Likeness Score: -1.11 |
References
1. Löber S, Hübner H, Buschauer A, Sanna F, Argiolas A, Melis MR, Gmeiner P.. (2012) Novel azulene derivatives for the treatment of erectile dysfunction., 22 (23): [PMID:23099096] [10.1016/j.bmcl.2012.09.064] |