ID: ALA5285846

Max Phase: Preclinical

Molecular Formula: C20H17F2N5O

Molecular Weight: 381.39

Representations

Canonical SMILES:  COc1cc(F)cc2c(N3CCN(c4ccccc4F)CC3)c(C#N)nnc12

Standard InChI:  InChI=1S/C20H17F2N5O/c1-28-18-11-13(21)10-14-19(18)25-24-16(12-23)20(14)27-8-6-26(7-9-27)17-5-3-2-4-15(17)22/h2-5,10-11H,6-9H2,1H3

Standard InChI Key:  JBMVBCOHXWMBDW-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: 381.39

Molecular Weight (Monoisotopic): 381.1401

AlogP: 3.11

#Rotatable Bonds: 3

Polar Surface Area: 65.28

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.42

CX LogP: 3.37

CX LogD: 3.37

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.69

Np Likeness Score: -1.58

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