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

ID: ALA5094071

PubChem CID: 166631571

Max Phase: Preclinical

Molecular Formula: C10H15NOS

Molecular Weight: 197.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)C[C@@H]1OCCc2ccsc21

Standard InChI:  InChI=1S/C10H15NOS/c1-11(2)7-9-10-8(3-5-12-9)4-6-13-10/h4,6,9H,3,5,7H2,1-2H3/t9-/m0/s1

Standard InChI Key:  YMIRSMZJILLWTJ-VIFPVBQESA-N

Molfile:  

 
     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
   11.4739  -22.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739  -22.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1889  -23.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1889  -21.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9039  -22.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9085  -22.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6945  -23.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1757  -22.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6872  -21.8600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1889  -20.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4713  -20.4579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4713  -19.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7538  -20.8722    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  1
 10 11  1  0
 11 12  1  0
 11 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5094071

   ---

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: 1.92

#Rotatable Bonds: 2

Polar Surface Area: 12.47

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.06

CX LogP: 1.88

CX LogD: 1.13

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.72

Np Likeness Score: -1.19

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