ID: ALA4551494

Max Phase: Preclinical

Molecular Formula: C15H13N5O4S

Molecular Weight: 359.37

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOC(=O)CN1C(=O)S/C(=C\c2cccc(-c3nnn[nH]3)c2)C1=O

Standard InChI:  InChI=1S/C15H13N5O4S/c1-2-24-12(21)8-20-14(22)11(25-15(20)23)7-9-4-3-5-10(6-9)13-16-18-19-17-13/h3-7H,2,8H2,1H3,(H,16,17,18,19)/b11-7-

Standard InChI Key:  WRJBSGOPIATYKG-XFFZJAGNSA-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: 359.37

Molecular Weight (Monoisotopic): 359.0688

AlogP: 1.47

#Rotatable Bonds: 5

Polar Surface Area: 118.14

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.29

CX Basic pKa:

CX LogP: 1.33

CX LogD: -0.26

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.63

Np Likeness Score: -2.21

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