ID: ALA572116

Max Phase: Preclinical

Molecular Formula: C16H18N2O6S

Molecular Weight: 366.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)CN1C(=O)S/C(=C\c2ccc(N3CCOCC3)o2)C1=O

Standard InChI:  InChI=1S/C16H18N2O6S/c1-2-23-14(19)10-18-15(20)12(25-16(18)21)9-11-3-4-13(24-11)17-5-7-22-8-6-17/h3-4,9H,2,5-8,10H2,1H3/b12-9-

Standard InChI Key:  DRBATOSLNKOIGJ-XFXZXTDPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 366.40

Molecular Weight (Monoisotopic): 366.0886

AlogP: 1.72

#Rotatable Bonds: 5

Polar Surface Area: 89.29

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.09

CX LogD: 1.09

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.57

Np Likeness Score: -1.93

References

1. Faridi MH, Maiguel D, Barth CJ, Stoub D, Day R, Schürer S, Gupta V..  (2009)  Identification of novel agonists of the integrin CD11b/CD18.,  19  (24): [PMID:19879752] [10.1016/j.bmcl.2009.10.077]

2. 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