ID: ALA3422874

Max Phase: Preclinical

Molecular Formula: C20H19N5OS

Molecular Weight: 377.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(C(=O)N2CCc3c(sc(NCc4ccccc4)c3C#N)C2)[nH]n1

Standard InChI:  InChI=1S/C20H19N5OS/c1-13-9-17(24-23-13)20(26)25-8-7-15-16(10-21)19(27-18(15)12-25)22-11-14-5-3-2-4-6-14/h2-6,9,22H,7-8,11-12H2,1H3,(H,23,24)

Standard InChI Key:  ONWHHBPKKHKAJJ-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: 377.47

Molecular Weight (Monoisotopic): 377.1310

AlogP: 3.46

#Rotatable Bonds: 4

Polar Surface Area: 84.81

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.69

CX Basic pKa: 2.57

CX LogP: 2.52

CX LogD: 2.52

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.73

Np Likeness Score: -2.33

References

1. Nam M, Kim T, Kwak J, Seo SH, Ko MK, Lim EJ, Min SJ, Cho YS, Keum G, Baek DJ, Lee J, Pae AN..  (2015)  Discovery and biological evaluation of tetrahydrothieno[2,3-c]pyridine derivatives as selective metabotropic glutamate receptor 1 antagonists for the potential treatment of neuropathic pain.,  97  [PMID:25984841] [10.1016/j.ejmech.2015.04.060]

Source

Source(1):

• Scientific Literature