[11C]-(9R)-5-bromo-N,N-diethyl-4,7-dimethyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinoline-9-carboxamide

ID: ALA5204619

PubChem CID: 168296408

Max Phase: Preclinical

Molecular Formula: C21H26BrN3O

Molecular Weight: 416.36

Names and Identifiers

Canonical SMILES:  CCN(CC)C(=O)[C@@H]1C=C2c3cccc4c3c(c(Br)n4[11CH3])CC2N(C)C1

Standard InChI:  InChI=1S/C21H26BrN3O/c1-5-25(6-2)21(26)13-10-15-14-8-7-9-17-19(14)16(20(22)24(17)4)11-18(15)23(3)12-13/h7-10,13,18H,5-6,11-12H2,1-4H3/t13-,18?/m1/s1/i4-1

Standard InChI Key:  KLMFUBCMJSPRPY-VJVAEEBKSA-N

Molfile:  

 
     RDKit          2D

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   -2.5012   -0.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -1.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -1.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3570   -1.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -1.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6247   -2.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4761   -2.7171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570    0.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -0.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8888   -3.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120   -3.4073    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.3570    1.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577    2.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.1938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    3.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    1.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570    3.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    2.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  4 12  1  0
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 24 26  1  0
M  ISO  1  18  11
M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 416.36

Molecular Weight (Monoisotopic): 415.1259

AlogP: 3.68

#Rotatable Bonds: 3

Polar Surface Area: 28.48

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.84

CX LogP: 2.97

CX LogD: 2.87

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.76

Np Likeness Score: 0.45

References

1. Fu H, Rong J, Chen Z, Zhou J, Collier T, Liang SH..  (2022)  Positron Emission Tomography (PET) Imaging Tracers for Serotonin Receptors.,  65  (16.0): [PMID:35939391] [10.1021/acs.jmedchem.2c00633]

Source

Source(1):

• Scientific Literature