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7-Methoxy-3-[4-(pyridin-3-yl)butyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-1-ol ID: ALA4521578
PubChem CID: 155542668
Max Phase: Preclinical
Molecular Formula: C20H26N2O2
Molecular Weight: 326.44
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc2c(c1)CCN(CCCCc1cccnc1)CC2O
Standard InChI: InChI=1S/C20H26N2O2/c1-24-18-7-8-19-17(13-18)9-12-22(15-20(19)23)11-3-2-5-16-6-4-10-21-14-16/h4,6-8,10,13-14,20,23H,2-3,5,9,11-12,15H2,1H3
Standard InChI Key: ZCYQYCKSXORVQC-UHFFFAOYSA-N
Molfile:
RDKit 2D
24 26 0 0 0 0 0 0 0 0999 V2000
2.7267 -2.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7255 -3.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4336 -4.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4318 -2.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1452 -3.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1404 -2.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7814 -2.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7952 -4.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5859 -2.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5982 -4.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9472 -3.2600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5907 -1.5534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7644 -3.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1666 -2.5413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9838 -2.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3987 -3.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2158 -3.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6275 -3.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4439 -3.9272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.8469 -3.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4276 -2.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6126 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0175 -4.1001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3101 -3.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 5 2 0
6 4 2 0
4 1 1 0
5 6 1 0
6 7 1 0
5 8 1 0
7 9 1 0
8 10 1 0
9 11 1 0
10 11 1 0
7 12 1 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 17 1 0
2 23 1 0
23 24 1 0
M END Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 326.44Molecular Weight (Monoisotopic): 326.1994AlogP: 3.00#Rotatable Bonds: 6Polar Surface Area: 45.59Molecular Species: BASEHBA: 4HBD: 1#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 8.96CX LogP: 2.85CX LogD: 1.28Aromatic Rings: 2Heavy Atoms: 24QED Weighted: 0.83Np Likeness Score: -0.29
References 1. Wagner M, Schepmann D, Ametamey SM, Wünsch B.. (2019) Modification of the 4-phenylbutyl side chain of potent 3-benzazepine-based GluN2B receptor antagonists., 27 (16): [PMID:31255496 ] [10.1016/j.bmc.2019.06.035 ]