ID: ALA5092706

Max Phase: Preclinical

Molecular Formula: C21H23FN4O3

Molecular Weight: 398.44

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H](CN1CCC2(CC1)OC(=O)Nc1ccncc12)NC(=O)c1ccc(F)cc1

Standard InChI:  InChI=1S/C21H23FN4O3/c1-14(24-19(27)15-2-4-16(22)5-3-15)13-26-10-7-21(8-11-26)17-12-23-9-6-18(17)25-20(28)29-21/h2-6,9,12,14H,7-8,10-11,13H2,1H3,(H,24,27)(H,25,28)/t14-/m0/s1

Standard InChI Key:  FICBTKLLNFBMSQ-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: 398.44

Molecular Weight (Monoisotopic): 398.1754

AlogP: 2.89

#Rotatable Bonds: 4

Polar Surface Area: 83.56

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.45

CX Basic pKa: 7.72

CX LogP: 1.75

CX LogD: 1.26

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.83

Np Likeness Score: -0.92

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