6-fluoro-4-[4-(2-isopropoxyphenyl)piperazin-1-yl]-8-methoxy-cinnoline-3-carbonitrile

ID: ALA5288109

Chembl Id: CHEMBL5288109

Max Phase: Preclinical

Molecular Formula: C23H24FN5O2

Molecular Weight: 421.48

Names and Identifiers

Canonical SMILES:  COc1cc(F)cc2c(N3CCN(c4ccccc4OC(C)C)CC3)c(C#N)nnc12

Standard InChI:  InChI=1S/C23H24FN5O2/c1-15(2)31-20-7-5-4-6-19(20)28-8-10-29(11-9-28)23-17-12-16(24)13-21(30-3)22(17)27-26-18(23)14-25/h4-7,12-13,15H,8-11H2,1-3H3

Standard InChI Key:  WNFFXXOZUVCCEW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5288109

   ---

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

Calculated Properties

Molecular Weight: 421.48

Molecular Weight (Monoisotopic): 421.1914

AlogP: 3.76

#Rotatable Bonds: 5

Polar Surface Area: 74.51

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.07

CX LogP: 3.84

CX LogD: 3.84

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.62

Np Likeness Score: -1.38

References

1. Kalbfleisch JJ, Rodriguez AL, Lei X, Weiss K, Blobaum AL, Boutaud O, Niswender CM, Lindsley CW..  (2023)  Persistent challenges in the development of an mGlu₇ PAM in vivo tool compound: The discovery of VU6046980.,  80  [PMID:36528230] [10.1016/j.bmcl.2022.129106]

Source

Source(1):

• Scientific Literature