ID: ALA5080618

Max Phase: Preclinical

Molecular Formula: C22H25FN4O2

Molecular Weight: 396.47

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C22H25FN4O2/c1-15(24-20(28)16-6-8-17(23)9-7-16)14-27-12-10-22(11-13-27)18-4-2-3-5-19(18)25-21(29)26-22/h2-9,15H,10-14H2,1H3,(H,24,28)(H2,25,26,29)/t15-/m0/s1

Standard InChI Key:  ZFTHKCSBZRGVPP-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: 396.47

Molecular Weight (Monoisotopic): 396.1962

AlogP: 3.07

#Rotatable Bonds: 4

Polar Surface Area: 73.47

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.97

CX Basic pKa: 7.80

CX LogP: 2.24

CX LogD: 1.69

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.74

Np Likeness Score: -1.15

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