ID: ALA5085765

Max Phase: Preclinical

Molecular Formula: C22H25FN4O

Molecular Weight: 380.47

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H](CN1CCC(c2n[nH]c3ccccc23)CC1)NC(=O)c1ccc(F)cc1

Standard InChI:  InChI=1S/C22H25FN4O/c1-15(24-22(28)17-6-8-18(23)9-7-17)14-27-12-10-16(11-13-27)21-19-4-2-3-5-20(19)25-26-21/h2-9,15-16H,10-14H2,1H3,(H,24,28)(H,25,26)/t15-/m0/s1

Standard InChI Key:  AKNKYCWOAJATMJ-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: 380.47

Molecular Weight (Monoisotopic): 380.2012

AlogP: 3.70

#Rotatable Bonds: 5

Polar Surface Area: 61.02

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.24

CX LogP: 3.35

CX LogD: 2.45

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.71

Np Likeness Score: -1.60

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