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US8575364, 58
ID: ALA3640604
PubChem CID: 46206018
Max Phase: Preclinical
Molecular Formula: C19H23N
Molecular Weight: 265.40
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1ccc(-c2ccccc2C2CCN(C)C2)cc1C
Standard InChI: InChI=1S/C19H23N/c1-14-8-9-16(12-15(14)2)18-6-4-5-7-19(18)17-10-11-20(3)13-17/h4-9,12,17H,10-11,13H2,1-3H3
Standard InChI Key: NOFOALGQZJEQRY-UHFFFAOYSA-N
Molfile:
RDKit 2D
20 22 0 0 0 0 0 0 0 0999 V2000
4.6873 -4.3927 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
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 C 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
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
0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0067 -7.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3428 -5.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 2 1 0
5 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
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
16 18 1 0
18 19 1 0
18 20 2 0
20 13 1 0
M END
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: 265.40 | Molecular Weight (Monoisotopic): 265.1830 | AlogP: 4.39 | #Rotatable Bonds: 2 |
Polar Surface Area: 3.24 | Molecular Species: BASE | HBA: 1 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 9.48 | CX LogP: 4.77 | CX LogD: 2.70 |
Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.78 | Np Likeness Score: -0.59 |
References
1. (2013) Modulators of serotonin receptor, |
2. (2015) Modulators of serotonin receptors, |