ID: ALA5279292

Max Phase: Preclinical

Molecular Formula: C21H20FN5O2

Molecular Weight: 393.42

Representations

Canonical SMILES:  COc1ccccc1N1CCN(c2c(C#N)nnc3c(OC)cc(F)cc23)CC1

Standard InChI:  InChI=1S/C21H20FN5O2/c1-28-18-6-4-3-5-17(18)26-7-9-27(10-8-26)21-15-11-14(22)12-19(29-2)20(15)25-24-16(21)13-23/h3-6,11-12H,7-10H2,1-2H3

Standard InChI Key:  YNPKFJJWPPJTHY-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: 393.42

Molecular Weight (Monoisotopic): 393.1601

AlogP: 2.98

#Rotatable Bonds: 4

Polar Surface Area: 74.51

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.10

CX LogP: 3.07

CX LogD: 3.07

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.67

Np Likeness Score: -1.42

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