ID: ALA4476456

Max Phase: Preclinical

Molecular Formula: C16H15NO6S

Molecular Weight: 349.36

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOC(=O)CN1C(=O)S/C(=C\c2cccc(CC(=O)O)c2)C1=O

Standard InChI:  InChI=1S/C16H15NO6S/c1-2-23-14(20)9-17-15(21)12(24-16(17)22)7-10-4-3-5-11(6-10)8-13(18)19/h3-7H,2,8-9H2,1H3,(H,18,19)/b12-7-

Standard InChI Key:  AATDXKGBQDRSFJ-GHXNOFRVSA-N

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

Properties

Molecular Weight: 349.36

Molecular Weight (Monoisotopic): 349.0620

AlogP: 1.91

#Rotatable Bonds: 6

Polar Surface Area: 100.98

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.71

CX Basic pKa:

CX LogP: 1.69

CX LogD: -1.61

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.62

Np Likeness Score: -1.30

References

1. Hansen SW, Erichsen MN, Fu B, Bjørn-Yoshimoto WE, Abrahamsen B, Hansen JC, Jensen AA, Bunch L..  (2016)  Identification of a New Class of Selective Excitatory Amino Acid Transporter Subtype 1 (EAAT1) Inhibitors Followed by a Structure-Activity Relationship Study.,  59  (19): [PMID:27626828] [10.1021/acs.jmedchem.6b01058]

Source

Source(1):

• Scientific Literature