(6,7-dihydro-4H-thieno[3,4-c]pyran-4-yl)methanamine

ID: ALA5083638

PubChem CID: 53239199

Max Phase: Preclinical

Molecular Formula: C9H13NOS

Molecular Weight: 183.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNCC1OCCc2cscc21

Standard InChI:  InChI=1S/C9H13NOS/c1-10-4-9-8-6-12-5-7(8)2-3-11-9/h5-6,9-10H,2-4H2,1H3

Standard InChI Key:  WUSHWRHABHGSQV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 12 13  0  0  0  0  0  0  0  0999 V2000
    4.8000   -4.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000   -4.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5052   -5.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5052   -3.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2105   -4.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9843   -5.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4627   -4.4309    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9844   -3.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2074   -4.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5043   -2.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961   -2.3864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0888   -2.7958    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  5  1  0
  9  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  4  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5083638

   1-(6,7-dihydro-4H-thieno[3,4-c]pyran-4-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: 9.14

CX LogP: 1.36

CX LogD: -0.37

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.75

Np Likeness Score: -0.11

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