ID: ALA5090919

Max Phase: Preclinical

Molecular Formula: C23H26FN3O2

Molecular Weight: 395.48

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H](CN1CCC2(CC1)CC(=O)Nc1ccccc12)NC(=O)c1ccc(F)cc1

Standard InChI:  InChI=1S/C23H26FN3O2/c1-16(25-22(29)17-6-8-18(24)9-7-17)15-27-12-10-23(11-13-27)14-21(28)26-20-5-3-2-4-19(20)23/h2-9,16H,10-15H2,1H3,(H,25,29)(H,26,28)/t16-/m0/s1

Standard InChI Key:  MJFKEOMGTUZOQS-INIZCTEOSA-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: 395.48

Molecular Weight (Monoisotopic): 395.2009

AlogP: 3.32

#Rotatable Bonds: 4

Polar Surface Area: 61.44

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.74

CX Basic pKa: 8.07

CX LogP: 2.78

CX LogD: 2.03

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.83

Np Likeness Score: -0.89

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