ID: ALA5200712

Max Phase: Preclinical

Molecular Formula: C18H13ClFN5O3

Molecular Weight: 401.79

Representations

Canonical SMILES:  COc1ccc(-c2noc(-c3cc(Cl)ccc3-n3cncn3)n2)c(F)c1OC

Standard InChI:  InChI=1S/C18H13ClFN5O3/c1-26-14-6-4-11(15(20)16(14)27-2)17-23-18(28-24-17)12-7-10(19)3-5-13(12)25-9-21-8-22-25/h3-9H,1-2H3

Standard InChI Key:  XRSYJGAHTJBKIN-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 401.79

Molecular Weight (Monoisotopic): 401.0691

AlogP: 3.79

#Rotatable Bonds: 5

Polar Surface Area: 88.09

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.53

CX LogP: 3.76

CX LogD: 3.76

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.50

Np Likeness Score: -1.71

References

1. Reed CW, Rodriguez AL, Kalbfleisch JJ, Seto M, Jenkins MT, Blobaum AL, Chang S, Lindsley CW, Niswender CM..  (2022)  Development and profiling of mGlu₇ NAMs with a range of saturable inhibition of agonist responses in vitro.,  74  [PMID:35944850] [10.1016/j.bmcl.2022.128923]

Source

Source(1):

• Scientific Literature