(R/S)-N-methyl-1-(4,5,6,8-tetrahydrothieno[2,3-c]oxepin-8-yl)methanamine

ID: ALA5076544

PubChem CID: 166625859

Max Phase: Preclinical

Molecular Formula: C10H15NOS

Molecular Weight: 197.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNCC1OCCCc2ccsc21

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

Standard InChI Key:  QSVFBEFJPQNHHR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
   35.3347  -23.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8161  -23.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3274  -22.5185    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   33.1429  -22.4822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8178  -23.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1927  -23.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9192  -22.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5423  -22.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5487  -23.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9561  -24.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0914  -21.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4758  -20.9220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.6877  -21.1780    0.0000 C   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
 12 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5076544

   ---

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: 1.97

#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: 9.26

CX LogP: 1.94

CX LogD: 0.09

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.78

Np Likeness Score: -0.68

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