ID: ALA401100

Max Phase: Preclinical

Molecular Formula: C12H13Cl2N3O5S

Molecular Weight: 382.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  CS(=O)(=O)N(CCCO)c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12

Standard InChI:  InChI=1S/C12H13Cl2N3O5S/c1-23(21,22)17(3-2-4-18)10-8(14)6(13)5-7-9(10)16-12(20)11(19)15-7/h5,18H,2-4H2,1H3,(H,15,19)(H,16,20)

Standard InChI Key:  PPZNXMFRWJRGBP-UHFFFAOYSA-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: 382.23

Molecular Weight (Monoisotopic): 380.9953

AlogP: 0.67

#Rotatable Bonds: 5

Polar Surface Area: 123.33

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.11

CX Basic pKa:

CX LogP: 0.46

CX LogD: 0.46

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.66

Np Likeness Score: -0.92

References

1. Deur C, Agrawal AK, Baum H, Booth J, Bove S, Brieland J, Bunker A, Connolly C, Cornicelli J, Dumin J, Finzel B, Gan X, Guppy S, Kamilar G, Kilgore K, Lee P, Loi CM, Lou Z, Morris M, Philippe L, Przybranowski S, Riley F, Samas B, Sanchez B, Tecle H, Wang Z, Welch K, Wilson M, Yates K..  (2007)  N-(6,7-dichloro-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-5-yl)-N-alkylsulfonamides as peripherally restricted N-methyl-D-aspartate receptor antagonists for the treatment of pain.,  17  (16): [PMID:17562362] [10.1016/j.bmcl.2007.05.083]

Source

Source(1):

• Scientific Literature