ID: ALA5284353

Max Phase: Preclinical

Molecular Formula: C19H14F4N4O

Molecular Weight: 390.34

Representations

Canonical SMILES:  O=C1NCCc2c1cnn2-c1ccnc(Cc2cc(F)cc(C(F)(F)F)c2)c1

Standard InChI:  InChI=1S/C19H14F4N4O/c20-13-6-11(5-12(8-13)19(21,22)23)7-14-9-15(1-3-24-14)27-17-2-4-25-18(28)16(17)10-26-27/h1,3,5-6,8-10H,2,4,7H2,(H,25,28)

Standard InChI Key:  VASPFLVEEOBQOS-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: 390.34

Molecular Weight (Monoisotopic): 390.1104

AlogP: 3.30

#Rotatable Bonds: 3

Polar Surface Area: 59.81

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.02

CX Basic pKa: 6.54

CX LogP: 2.63

CX LogD: 2.58

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.70

Np Likeness Score: -1.33

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