ID: ALA4579533

Max Phase: Preclinical

Molecular Formula: C19H14ClNO7S

Molecular Weight: 435.84

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(C(=O)O)cc3Cl)o2)C1=O

Standard InChI:  InChI=1S/C19H14ClNO7S/c1-2-27-16(22)9-21-17(23)15(29-19(21)26)8-11-4-6-14(28-11)12-5-3-10(18(24)25)7-13(12)20/h3-8H,2,9H2,1H3,(H,24,25)/b15-8-

Standard InChI Key:  ZRJKBTZJGLGIOC-NVNXTCNLSA-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: 435.84

Molecular Weight (Monoisotopic): 435.0180

AlogP: 3.90

#Rotatable Bonds: 6

Polar Surface Area: 114.12

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.76

CX Basic pKa:

CX LogP: 2.94

CX LogD: -0.34

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.54

Np Likeness Score: -1.62

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