(R/S)-(4,6,7,8-tetrahydrothieno[3,2-c]oxepin-4-yl)methanamine

ID: ALA5077361

PubChem CID: 166627175

Max Phase: Preclinical

Molecular Formula: C9H13NOS

Molecular Weight: 183.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCC1OCCCc2ccsc21

Standard InChI:  InChI=1S/C9H13NOS/c10-6-8-9-7(3-5-12-9)2-1-4-11-8/h3,5,8H,1-2,4,6,10H2

Standard InChI Key:  ZBDVLCXKJJAMFQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 12 13  0  0  0  0  0  0  0  0999 V2000
   43.0903  -23.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5717  -22.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.0829  -21.6989    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   40.8983  -21.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.5734  -22.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9482  -23.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6746  -21.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2979  -21.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.3042  -22.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7116  -23.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8470  -20.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2313  -20.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0
  1  2  2  0
  2  3  1  0
  3  8  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
  7  8  1  0
  7 11  1  0
 11 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5077361

   ---

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: 1.71

#Rotatable Bonds: 1

Polar Surface Area: 35.25

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.87

CX LogP: 1.51

CX LogD: 0.04

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.72

Np Likeness Score: -0.85

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