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

ID: ALA5080235

PubChem CID: 89532773

Max Phase: Preclinical

Molecular Formula: C9H13NOS

Molecular Weight: 183.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNC[C@H]1OCCc2ccsc21

Standard InChI:  InChI=1S/C9H13NOS/c1-10-6-8-9-7(2-4-11-8)3-5-12-9/h3,5,8,10H,2,4,6H2,1H3/t8-/m1/s1

Standard InChI Key:  ABDDQTDRAHXHOC-MRVPVSSYSA-N

Molfile:  

 
     RDKit          2D

 12 13  0  0  0  0  0  0  0  0999 V2000
   25.9186  -15.0850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9186  -15.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6336  -16.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6336  -14.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3487  -15.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3532  -15.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1392  -16.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6205  -15.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1319  -14.8258    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.6336  -13.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9161  -13.4237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1986  -13.8380    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  6
 10 11  1  0
 11 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5080235

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

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: 183.28

Molecular Weight (Monoisotopic): 183.0718

AlogP: 1.58

#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: 9.24

CX LogP: 1.50

CX LogD: -0.33

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.75

Np Likeness Score: -0.70

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