ID: ALA4467990

Max Phase: Preclinical

Molecular Formula: C18H13ClN2O7S

Molecular Weight: 436.83

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C1=O

Standard InChI:  InChI=1S/C18H13ClN2O7S/c1-2-27-16(22)9-20-17(23)15(29-18(20)24)8-11-4-6-14(28-11)12-7-10(21(25)26)3-5-13(12)19/h3-8H,2,9H2,1H3/b15-8-

Standard InChI Key:  NDHQVRYITFMYOS-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: 436.83

Molecular Weight (Monoisotopic): 436.0132

AlogP: 4.11

#Rotatable Bonds: 6

Polar Surface Area: 119.96

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.23

CX LogD: 3.23

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.29

Np Likeness Score: -2.07

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