ID: ALA5093394

Max Phase: Preclinical

Molecular Formula: C19H26N4O3

Molecular Weight: 358.44

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H](C(=O)N1CCOCC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1

Standard InChI:  InChI=1S/C19H26N4O3/c1-14(18(24)22-10-12-26-13-11-22)21-8-6-15(7-9-21)23-17-5-3-2-4-16(17)20-19(23)25/h2-5,14-15H,6-13H2,1H3,(H,20,25)/t14-/m0/s1

Standard InChI Key:  COHBIHRRXGDKSD-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: 358.44

Molecular Weight (Monoisotopic): 358.2005

AlogP: 1.21

#Rotatable Bonds: 3

Polar Surface Area: 70.57

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.90

CX Basic pKa: 6.72

CX LogP: 0.69

CX LogD: 0.60

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.90

Np Likeness Score: -1.71

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