ID: ALA4579781

Max Phase: Preclinical

Molecular Formula: C21H16ClNO6S

Molecular Weight: 445.88

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOC(=O)CN1C(=O)S/C(=C\c2cccc(-c3cc(C(=O)O)ccc3Cl)c2)C1=O

Standard InChI:  InChI=1S/C21H16ClNO6S/c1-2-29-18(24)11-23-19(25)17(30-21(23)28)9-12-4-3-5-13(8-12)15-10-14(20(26)27)6-7-16(15)22/h3-10H,2,11H2,1H3,(H,26,27)/b17-9-

Standard InChI Key:  VKWPFQRLQDRFKP-MFOYZWKCSA-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: 445.88

Molecular Weight (Monoisotopic): 445.0387

AlogP: 4.30

#Rotatable Bonds: 6

Polar Surface Area: 100.98

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.01

CX Basic pKa:

CX LogP: 3.96

CX LogD: 0.81

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.52

Np Likeness Score: -1.35

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