ID: ALA5092637

Max Phase: Preclinical

Molecular Formula: C22H24FN3O3

Molecular Weight: 397.45

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H](CN1CCC(n2c(=O)oc3ccccc32)CC1)NC(=O)c1ccc(F)cc1

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

Standard InChI Key:  SHNXWYXUNYSCRR-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: 3.19

#Rotatable Bonds: 5

Polar Surface Area: 67.48

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.71

CX LogP: 2.66

CX LogD: 2.17

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.72

Np Likeness Score: -1.51

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