ID: ALA4559664

Max Phase: Preclinical

Molecular Formula: C19H17ClN2O7

Molecular Weight: 420.81

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOC(=O)CN1C(=O)CN(Cc2ccc(-c3cc(C(=O)O)ccc3Cl)o2)C1=O

Standard InChI:  InChI=1S/C19H17ClN2O7/c1-2-28-17(24)10-22-16(23)9-21(19(22)27)8-12-4-6-15(29-12)13-7-11(18(25)26)3-5-14(13)20/h3-7H,2,8-10H2,1H3,(H,25,26)

Standard InChI Key:  UYQJOEAETLZFTP-UHFFFAOYSA-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: 420.81

Molecular Weight (Monoisotopic): 420.0724

AlogP: 2.63

#Rotatable Bonds: 7

Polar Surface Area: 117.36

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.97

CX Basic pKa:

CX LogP: 1.59

CX LogD: -1.59

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.54

Np Likeness Score: -1.27

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