ID: ALA5086297

Max Phase: Preclinical

Molecular Formula: C19H24F2N4O2

Molecular Weight: 378.42

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H](C(=O)N1CCC(F)(F)C1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1

Standard InChI:  InChI=1S/C19H24F2N4O2/c1-13(17(26)24-11-8-19(20,21)12-24)23-9-6-14(7-10-23)25-16-5-3-2-4-15(16)22-18(25)27/h2-5,13-14H,6-12H2,1H3,(H,22,27)/t13-/m0/s1

Standard InChI Key:  UJDNPWHCTGQTER-ZDUSSCGKSA-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: 378.42

Molecular Weight (Monoisotopic): 378.1867

AlogP: 2.22

#Rotatable Bonds: 3

Polar Surface Area: 61.34

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.90

CX Basic pKa: 6.32

CX LogP: 1.70

CX LogD: 1.67

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.89

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