ID: ALA4580984

Max Phase: Preclinical

Molecular Formula: C17H17NO7S

Molecular Weight: 379.39

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOC(=O)CN1C(=O)S/C(=C\c2cc(CCC(=O)O)ccc2O)C1=O

Standard InChI:  InChI=1S/C17H17NO7S/c1-2-25-15(22)9-18-16(23)13(26-17(18)24)8-11-7-10(3-5-12(11)19)4-6-14(20)21/h3,5,7-8,19H,2,4,6,9H2,1H3,(H,20,21)/b13-8-

Standard InChI Key:  YTBXORGQAYMWQP-JYRVWZFOSA-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: 379.39

Molecular Weight (Monoisotopic): 379.0726

AlogP: 2.01

#Rotatable Bonds: 7

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: 3.79

CX Basic pKa:

CX LogP: 1.83

CX LogD: -1.44

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.55

Np Likeness Score: -0.96

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