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

ID: ALA5094122

Cas Number: 1310426-29-9

PubChem CID: 68335002

Max Phase: Preclinical

Molecular Formula: C9H13NOS

Molecular Weight: 183.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNCC1OCCc2ccsc21

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

Standard InChI Key:  ABDDQTDRAHXHOC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 12 13  0  0  0  0  0  0  0  0999 V2000
   33.6682  -15.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.6682  -16.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3833  -16.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3833  -14.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0983  -15.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1028  -16.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8888  -16.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3701  -15.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8815  -14.9178    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   34.3833  -13.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6658  -13.5158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.9481  -13.9300    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
M  END

Alternative Forms

1. Parent:

   

   ALA5094122

   (Rac)-SEP-363856

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