(S)-(4,7-dihydro-5H-thieno[2,3-c]pyran-7-yl)methanamine

ID: ALA5082760

Cas Number: 1310426-31-3

PubChem CID: 89532776

Max Phase: Preclinical

Molecular Formula: C8H11NOS

Molecular Weight: 169.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC[C@@H]1OCCc2ccsc21

Standard InChI:  InChI=1S/C8H11NOS/c9-5-7-8-6(1-3-10-7)2-4-11-8/h2,4,7H,1,3,5,9H2/t7-/m0/s1

Standard InChI Key:  RUVLCKYDYIYWBH-ZETCQYMHSA-N

Molfile:  

 
     RDKit          2D

 11 12  0  0  0  0  0  0  0  0999 V2000
    4.0983  -21.3502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0983  -22.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8036  -22.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8036  -20.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5089  -21.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5134  -22.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2886  -22.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7633  -21.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2814  -21.0945    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8036  -20.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0959  -19.7116    0.0000 N   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  1
 10 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5082760

   [(7s)-4h,5h,7h-Thieno[2,3-c]pyran-7-yl]methanamine

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: 169.25

Molecular Weight (Monoisotopic): 169.0561

AlogP: 1.32

#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: 8.86

CX LogP: 1.06

CX LogD: -0.40

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.69

Np Likeness Score: -0.88

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