ID: ALA4578195

Max Phase: Preclinical

Molecular Formula: C26H21NO8S

Molecular Weight: 507.52

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3cc(C(=O)O)ccc3OCc3ccccc3)o2)C1=O

Standard InChI:  InChI=1S/C26H21NO8S/c1-2-33-23(28)14-27-24(29)22(36-26(27)32)13-18-9-11-21(35-18)19-12-17(25(30)31)8-10-20(19)34-15-16-6-4-3-5-7-16/h3-13H,2,14-15H2,1H3,(H,30,31)/b22-13-

Standard InChI Key:  DEIILMFINKJMHA-XKZIYDEJSA-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: 507.52

Molecular Weight (Monoisotopic): 507.0988

AlogP: 4.82

#Rotatable Bonds: 9

Polar Surface Area: 123.35

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.24

CX Basic pKa:

CX LogP: 3.91

CX LogD: 0.90

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.32

Np Likeness Score: -1.23

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