ID: ALA5085284

Max Phase: Preclinical

Molecular Formula: C24H27F2N3O3

Molecular Weight: 443.49

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H](CN1CCC2(CC1)OC(=O)NC[C@H]2c1cccc(F)c1)NC(=O)c1ccc(F)cc1

Standard InChI:  InChI=1S/C24H27F2N3O3/c1-16(28-22(30)17-5-7-19(25)8-6-17)15-29-11-9-24(10-12-29)21(14-27-23(31)32-24)18-3-2-4-20(26)13-18/h2-8,13,16,21H,9-12,14-15H2,1H3,(H,27,31)(H,28,30)/t16-,21-/m0/s1

Standard InChI Key:  QLCFHHJOCOKGIV-KKSFZXQISA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 443.49

Molecular Weight (Monoisotopic): 443.2020

AlogP: 3.44

#Rotatable Bonds: 5

Polar Surface Area: 70.67

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.68

CX Basic pKa: 7.97

CX LogP: 2.84

CX LogD: 2.17

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.74

Np Likeness Score: -0.61

References

1. May-Dracka TL, Gao F, Hopkins BT, Hronowski X, Chen T, Chodaparambil JV, Metrick CM, Cullivan M, Enyedy I, Kaliszczak M, Kankel MW, Marx I, Michell-Robinson MA, Murugan P, Kumar PR, Rooney M, Schuman E, Sen A, Wang T, Ye T, Peterson EA..  (2022)  Discovery of Phospholipase D Inhibitors with Improved Drug-like Properties and Central Nervous System Penetrance.,  13  (4.0): [PMID:35450377] [10.1021/acsmedchemlett.1c00682]

Source

Source(1):

• Scientific Literature