N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-(8-quinolyl)methanamine

ID: ALA5085238

PubChem CID: 93420731

Max Phase: Preclinical

Molecular Formula: C15H18N2O2S

Molecular Weight: 290.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=S1(=O)CC[C@@H](CNCc2cccc3cccnc23)C1

Standard InChI:  InChI=1S/C15H18N2O2S/c18-20(19)8-6-12(11-20)9-16-10-14-4-1-3-13-5-2-7-17-15(13)14/h1-5,7,12,16H,6,8-11H2/t12-/m0/s1

Standard InChI Key:  DGHBOBLSXLJVID-LBPRGKRZSA-N

Molfile:  

 
     RDKit          2D

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   -2.4366    0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101    0.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101   -0.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7202   -0.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4366   -0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1511   -0.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1413   -1.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7160   -1.2609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4276   -1.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960   -0.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4181   -0.0272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1324   -0.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465   -0.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326    0.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7390    0.9638    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1511    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995   -0.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1510    1.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546    1.6306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  3  4  2  0
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  5  6  2  0
  2  6  1  0
  6  7  1  0
  8  7  2  0
  5  9  1  0
 10  9  2  0
 10  8  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 14 13  1  1
 15 14  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 16 19  2  0
 16 20  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5085238

   1-[(3S)-1,1-dioxothiolan-3-yl]-N-(quinolin-8-ylmethyl)methanamine

Molecule Features

Natural Product: No

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: 290.39

Molecular Weight (Monoisotopic): 290.1089

AlogP: 1.76

#Rotatable Bonds: 4

Polar Surface Area: 59.06

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.83

CX LogP: 0.59

CX LogD: -0.85

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.93

Np Likeness Score: -1.78

References

1. Levit Kaplan A, Strachan RT, Braz JM, Craik V, Slocum S, Mangano T, Amabo V, O'Donnell H, Lak P, Basbaum AI, Roth BL, Shoichet BK..  (2022)  Structure-Based Design of a Chemical Probe Set for the 5-HT_5A Serotonin Receptor.,  65  (5.0): [PMID:35195401] [10.1021/acs.jmedchem.1c02031]

Source

Source(1):

• Scientific Literature