ID: ALA4468621

Max Phase: Preclinical

Molecular Formula: C15H13NO7S

Molecular Weight: 351.34

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOC(=O)CN1C(=O)S/C(=C\c2ccc(O)c(C(=O)O)c2)C1=O

Standard InChI:  InChI=1S/C15H13NO7S/c1-2-23-12(18)7-16-13(19)11(24-15(16)22)6-8-3-4-10(17)9(5-8)14(20)21/h3-6,17H,2,7H2,1H3,(H,20,21)/b11-6-

Standard InChI Key:  KBTHPPDLTCXOOW-WDZFZDKYSA-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: 351.34

Molecular Weight (Monoisotopic): 351.0413

AlogP: 1.69

#Rotatable Bonds: 5

Polar Surface Area: 121.21

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.71

CX Basic pKa:

CX LogP: 2.06

CX LogD: -1.44

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.61

Np Likeness Score: -1.14

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