1,1,1,3,3,3-hexafluoropropan-2-yl 4-(bis(1-methyl-1H-indazol-5-yl)methyl)piperazine-1-carboxylate

ID: ALA4469632

Chembl Id: CHEMBL4469632

PubChem CID: 71656798

Max Phase: Preclinical

Molecular Formula: C25H24F6N6O2

Molecular Weight: 554.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1ncc2cc(C(c3ccc4c(cnn4C)c3)N3CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)ccc21

Standard InChI:  InChI=1S/C25H24F6N6O2/c1-34-19-5-3-15(11-17(19)13-32-34)21(16-4-6-20-18(12-16)14-33-35(20)2)36-7-9-37(10-8-36)23(38)39-22(24(26,27)28)25(29,30)31/h3-6,11-14,21-22H,7-10H2,1-2H3

Standard InChI Key:  VJGIZDZPSIEKLR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4469632

   1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate

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

Calculated Properties

Molecular Weight: 554.50

Molecular Weight (Monoisotopic): 554.1865

AlogP: 4.80

#Rotatable Bonds: 4

Polar Surface Area: 68.42

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.75

CX LogP: 4.26

CX LogD: 4.17

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.34

Np Likeness Score: -0.96

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