ID: ALA5083676

Max Phase: Preclinical

Molecular Formula: C23H27FN4O2

Molecular Weight: 410.49

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H](CN1CCC2(CC1)c1ccccc1NC(=O)N2C)NC(=O)c1ccc(F)cc1

Standard InChI:  InChI=1S/C23H27FN4O2/c1-16(25-21(29)17-7-9-18(24)10-8-17)15-28-13-11-23(12-14-28)19-5-3-4-6-20(19)26-22(30)27(23)2/h3-10,16H,11-15H2,1-2H3,(H,25,29)(H,26,30)/t16-/m0/s1

Standard InChI Key:  QMUVQYUFNCPMJC-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: 410.49

Molecular Weight (Monoisotopic): 410.2118

AlogP: 3.41

#Rotatable Bonds: 4

Polar Surface Area: 64.68

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.84

CX Basic pKa: 7.89

CX LogP: 2.46

CX LogD: 1.85

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.81

Np Likeness Score: -1.07

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