ID: ALA4205817

Max Phase: Preclinical

Molecular Formula: C19H13F2N5OS

Molecular Weight: 397.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1csc(NC(=O)c2cc(C(F)(F)c3cncnc3)cc3cccnc23)n1

Standard InChI:  InChI=1S/C19H13F2N5OS/c1-11-9-28-18(25-11)26-17(27)15-6-13(5-12-3-2-4-24-16(12)15)19(20,21)14-7-22-10-23-8-14/h2-10H,1H3,(H,25,26,27)

Standard InChI Key:  WMANVHZDYKNLDT-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: 397.41

Molecular Weight (Monoisotopic): 397.0809

AlogP: 4.18

#Rotatable Bonds: 4

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: 10.48

CX Basic pKa: 2.83

CX LogP: 3.12

CX LogD: 3.12

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.56

Np Likeness Score: -1.85

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