S-methylmethionine sufonium

ID: ALA2074824

Cas Number: 4727-40-6

PubChem CID: 10197842

Max Phase: Preclinical

Molecular Formula: C6H13NO2S

Molecular Weight: 163.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[S+](C)CC[C@H](N)C(=O)[O-]

Standard InChI:  InChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/t5-/m0/s1

Standard InChI Key:  YDBYJHTYSHBBAU-YFKPBYRVSA-N

Molfile:  

     RDKit          2D

 10  9  0  0  0  0  0  0  0  0999 V2000
   -5.6866    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9721    4.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2577    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9721    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5432    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8287    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1143    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8287    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3998    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1143    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  1
  7  9  1  0
  7 10  2  0
M  CHG  2   2   1   9  -1
M  END

Alternative Forms

1. Parent:

   

   ALA2074824

   Vitamin U

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 163.24

Molecular Weight (Monoisotopic): 163.0667

AlogP: -1.67

#Rotatable Bonds: 4

Polar Surface Area: 66.15

Molecular Species: ZWITTERION

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.24

CX Basic pKa: 9.41

CX LogP: -3.33

CX LogD: -3.49

Aromatic Rings: ┄

Heavy Atoms: 10

QED Weighted: 0.50

Np Likeness Score: 1.22

References

1. Ohashi R, Tamai I, Yabuuchi H, Nezu JI, Oku A, Sai Y, Shimane M, Tsuji A..  (1999)  Na(+)-dependent carnitine transport by organic cation transporter (OCTN2): its pharmacological and toxicological relevance.,  291  (1): [PMID:10525100]

Source

Source(1):

• TP-search Transporter Database