(S)-N-methyl-1-(7-methyl-4,7-dihydro-5H-thieno[2,3-c]pyran-7-yl)methanamine

ID: ALA5094291

PubChem CID: 166631215

Max Phase: Preclinical

Molecular Formula: C10H15NOS

Molecular Weight: 197.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNC[C@]1(C)OCCc2ccsc21

Standard InChI:  InChI=1S/C10H15NOS/c1-10(7-11-2)9-8(3-5-12-10)4-6-13-9/h4,6,11H,3,5,7H2,1-2H3/t10-/m0/s1

Standard InChI Key:  KJOMHRUJAVDLSX-JTQLQIEISA-N

Molfile:  

 
     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
   40.2735  -14.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.2735  -15.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9788  -15.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9788  -13.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6841  -14.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6885  -15.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4637  -15.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9384  -14.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4565  -14.0246    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   40.9788  -13.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2711  -12.6417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.5634  -13.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6809  -13.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
  4 13  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA5094291

   ---

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: 197.30

Molecular Weight (Monoisotopic): 197.0874

AlogP: 1.76

#Rotatable Bonds: 2

Polar Surface Area: 21.26

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.40

CX LogP: 1.78

CX LogD: -0.20

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.78

Np Likeness Score: 0.00

References

1. Heffernan MLR, Herman LW, Brown S, Jones PG, Shao L, Hewitt MC, Campbell JE, Dedic N, Hopkins SC, Koblan KS, Xie L..  (2022)  Ulotaront: A TAAR1 Agonist for the Treatment of Schizophrenia.,  13  (1.0): [PMID:35047111] [10.1021/acsmedchemlett.1c00527]

Source

Source(1):

• Scientific Literature