ID: ALA5092708

Max Phase: Preclinical

Molecular Formula: C22H24FN3O3

Molecular Weight: 397.45

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C22H24FN3O3/c1-15(24-20(27)16-6-8-17(23)9-7-16)14-26-12-10-22(11-13-26)18-4-2-3-5-19(18)25-21(28)29-22/h2-9,15H,10-14H2,1H3,(H,24,27)(H,25,28)/t15-/m0/s1

Standard InChI Key:  NNIGCQKMLQLPDE-HNNXBMFYSA-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: 397.45

Molecular Weight (Monoisotopic): 397.1802

AlogP: 3.50

#Rotatable Bonds: 4

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: 12.70

CX Basic pKa: 7.96

CX LogP: 2.97

CX LogD: 2.30

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.83

Np Likeness Score: -0.85

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