ID: ALA4584757

Max Phase: Preclinical

Molecular Formula: C15H15ClF6N2O2

Molecular Weight: 404.74

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(Cl)cc2)CC1

Standard InChI:  InChI=1S/C15H15ClF6N2O2/c16-11-3-1-10(2-4-11)9-23-5-7-24(8-6-23)13(25)26-12(14(17,18)19)15(20,21)22/h1-4,12H,5-9H2

Standard InChI Key:  AHWCHVWBLMKRCO-UHFFFAOYSA-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: 404.74

Molecular Weight (Monoisotopic): 404.0726

AlogP: 4.09

#Rotatable Bonds: 3

Polar Surface Area: 32.78

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.90

CX LogP: 4.18

CX LogD: 4.17

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.71

Np Likeness Score: -1.17

References

1. Cisar JS, Weber OD, Clapper JR, Blankman JL, Henry CL, Simon GM, Alexander JP, Jones TK, Ezekowitz RAB, O'Neill GP, Grice CA..  (2018)  Identification of ABX-1431, a Selective Inhibitor of Monoacylglycerol Lipase and Clinical Candidate for Treatment of Neurological Disorders.,  61  (20): [PMID:30067909] [10.1021/acs.jmedchem.8b00951]

Source

Source(1):

• Scientific Literature