Adamantan-1-yl-[1-(5-fluoro-pentyl)-1H-indol-3-yl]-methanone

ID: ALA4472271

Cas Number: 1364933-62-9

PubChem CID: 91885143

Max Phase: Preclinical

Molecular Formula: C24H30FNO

Molecular Weight: 367.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1cn(CCCCCF)c2ccccc12)C12CC3CC(CC(C3)C1)C2

Standard InChI:  InChI=1S/C24H30FNO/c25-8-4-1-5-9-26-16-21(20-6-2-3-7-22(20)26)23(27)24-13-17-10-18(14-24)12-19(11-17)15-24/h2-3,6-7,16-19H,1,4-5,8-15H2

Standard InChI Key:  WBLLMFXPGHZFFP-UHFFFAOYSA-N

Molfile:  

 
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   32.8132  -17.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1369  -16.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7090  -16.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0484  -16.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1967  -15.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.3155  -18.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3144  -19.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0224  -19.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0206  -17.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7292  -18.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7295  -19.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5081  -19.3225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.9892  -18.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.7600  -17.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2130  -16.6136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7609  -20.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5603  -20.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8130  -21.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6124  -21.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8651  -21.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6645  -22.1629    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 26 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4472271

   adamantan-1-yl(1-(5-fluoropentyl)-1H-indol-3-yl)methanone

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 367.51

Molecular Weight (Monoisotopic): 367.2311

AlogP: 6.18

#Rotatable Bonds: 7

Polar Surface Area: 22.00

Molecular Species: ┄

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.68

CX LogD: 5.68

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.42

Np Likeness Score: -0.82

References

1. Tan L, Yan W, McCorvy JD, Cheng J..  (2018)  Biased Ligands of G Protein-Coupled Receptors (GPCRs): Structure-Functional Selectivity Relationships (SFSRs) and Therapeutic Potential.,  61  (22): [PMID:29939744] [10.1021/acs.jmedchem.8b00435]

Source

Source(1):

• Scientific Literature