ID: ALA4216777

Max Phase: Preclinical

Molecular Formula: C21H15F2N5OS

Molecular Weight: 423.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1nc(C2CC2)cs1)c1cc(C(F)(F)c2cncnc2)cc2cccnc12

Standard InChI:  InChI=1S/C21H15F2N5OS/c22-21(23,15-8-24-11-25-9-15)14-6-13-2-1-5-26-18(13)16(7-14)19(29)28-20-27-17(10-30-20)12-3-4-12/h1-2,5-12H,3-4H2,(H,27,28,29)

Standard InChI Key:  IXWLOLGTJWPDEQ-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: 423.45

Molecular Weight (Monoisotopic): 423.0965

AlogP: 4.75

#Rotatable Bonds: 5

Polar Surface Area: 80.66

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.47

CX Basic pKa: 2.83

CX LogP: 3.90

CX LogD: 3.90

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.50

Np Likeness Score: -1.60

References

1. Felts AS, Rodriguez AL, Morrison RD, Blobaum AL, Byers FW, Daniels JS, Niswender CM, Conn PJ, Lindsley CW, Emmitte KA..  (2018)  Discovery of 6-(pyrimidin-5-ylmethyl)quinoline-8-carboxamide negative allosteric modulators of metabotropic glutamate receptor subtype 5.,  28  (10): [PMID:29705142] [10.1016/j.bmcl.2018.04.053]

Source

Source(1):

• Scientific Literature