ID: ALA5284809

Max Phase: Preclinical

Molecular Formula: C20H16F3N3O

Molecular Weight: 371.36

Representations

Canonical SMILES:  O=C1CCCc2c1cnn2-c1cc(Cc2cccc(C(F)(F)F)c2)ccn1

Standard InChI:  InChI=1S/C20H16F3N3O/c21-20(22,23)15-4-1-3-13(10-15)9-14-7-8-24-19(11-14)26-17-5-2-6-18(27)16(17)12-25-26/h1,3-4,7-8,10-12H,2,5-6,9H2

Standard InChI Key:  LOGQWOWXHJRPIA-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: 371.36

Molecular Weight (Monoisotopic): 371.1245

AlogP: 4.40

#Rotatable Bonds: 3

Polar Surface Area: 47.78

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.08

CX LogP: 4.48

CX LogD: 4.48

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.69

Np Likeness Score: -1.46

References

1. Poulter S, Austin N, Armstrong R, Barnes M, Bucknell SJ, Higueruelo A, Banerjee J, Mead A, Mould R, MacSweeney C, O'Brien MA, Stott LA, Watson SP..  (2023)  The Identification of GPR52 Agonist HTL0041178, a Potential Therapy for Schizophrenia and Related Psychiatric Disorders.,  14  (4): [PMID:37077397] [10.1021/acsmedchemlett.3c00052]

Source

Source(1):

• Scientific Literature