ID: ALA5277877

Max Phase: Preclinical

Molecular Formula: C21H19F2N3O3

Molecular Weight: 399.40

Representations

Canonical SMILES:  COc1ccc(-n2nc(C(=O)NCc3cccc(F)c3F)c3c2CCOC3)cc1

Standard InChI:  InChI=1S/C21H19F2N3O3/c1-28-15-7-5-14(6-8-15)26-18-9-10-29-12-16(18)20(25-26)21(27)24-11-13-3-2-4-17(22)19(13)23/h2-8H,9-12H2,1H3,(H,24,27)

Standard InChI Key:  WDFDBAJZRPZWHH-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: 399.40

Molecular Weight (Monoisotopic): 399.1394

AlogP: 3.16

#Rotatable Bonds: 5

Polar Surface Area: 65.38

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.72

CX Basic pKa:

CX LogP: 2.98

CX LogD: 2.98

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.72

Np Likeness Score: -1.79

References

1. Roecker AJ, Schirripa KM, Loughran HM, Tong L, Liang T, Fillgrove KL, Kuo Y, Bleasby K, Collier H, Altman MD, Ford MC, Drolet RE, Cosden M, Jinn S, Hatcher NG, Yao L, Kandebo M, Vardigan JD, Flick RB, Liu X, Minnick C, Price LA, Watt ML, Lemaire W, Burlein C, Adam GC, Austin LA, Marcus JN, Smith SM, Fraley ME..  (2023)  Pyrazole Ureas as Low Dose, CNS Penetrant Glucosylceramide Synthase Inhibitors for the Treatment of Parkinson's Disease.,  14  (2.0): [PMID:36793422] [10.1021/acsmedchemlett.2c00441]

Source

Source(1):

• Scientific Literature