ID: ALA5083605

Max Phase: Preclinical

Molecular Formula: C22H23F2N3O3

Molecular Weight: 415.44

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H](CN1CCC2(CC1)OC(=O)Nc1cc(F)ccc12)NC(=O)c1ccc(F)cc1

Standard InChI:  InChI=1S/C22H23F2N3O3/c1-14(25-20(28)15-2-4-16(23)5-3-15)13-27-10-8-22(9-11-27)18-7-6-17(24)12-19(18)26-21(29)30-22/h2-7,12,14H,8-11,13H2,1H3,(H,25,28)(H,26,29)/t14-/m0/s1

Standard InChI Key:  SAYDLSNHEFBCSP-AWEZNQCLSA-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: 415.44

Molecular Weight (Monoisotopic): 415.1707

AlogP: 3.64

#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: 12.48

CX Basic pKa: 7.84

CX LogP: 3.11

CX LogD: 2.54

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.80

Np Likeness Score: -0.81

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