ID: ALA5094742

Max Phase: Preclinical

Molecular Formula: C23H26FN3O2

Molecular Weight: 395.48

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H](CN1CCC(N2C(=O)Cc3ccccc32)CC1)NC(=O)c1ccc(F)cc1

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

Standard InChI Key:  AHUJOJNGLZJEAQ-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: 3.00

#Rotatable Bonds: 5

Polar Surface Area: 52.65

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.21

CX Basic pKa: 7.81

CX LogP: 2.40

CX LogD: 1.85

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.85

Np Likeness Score: -1.30

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