(5S)-1-[(3-Bromo-4-fluorophenyl)carbonyl]-3,3-difluoro-5-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperidine

ID: ALA4074744

Chembl Id: CHEMBL4074744

Cas Number: 1821107-98-5

PubChem CID: 118479645

Max Phase: Preclinical

Molecular Formula: C18H15BrF3N5O

Molecular Weight: 454.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc([C@@H]2CN(C(=O)c3ccc(F)c(Br)c3)CC(F)(F)C2)n2ncnc2n1

Standard InChI:  InChI=1S/C18H15BrF3N5O/c1-10-4-15(27-17(25-10)23-9-24-27)12-6-18(21,22)8-26(7-12)16(28)11-2-3-14(20)13(19)5-11/h2-5,9,12H,6-8H2,1H3/t12-/m0/s1

Standard InChI Key:  TTWAYHJJEHLVNR-LBPRGKRZSA-N

Alternative Forms

1. Parent:

   

   ALA4074744

   CID 118479645

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 454.25

Molecular Weight (Monoisotopic): 453.0412

AlogP: 3.60

#Rotatable Bonds: 2

Polar Surface Area: 63.39

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.74

CX LogD: 2.74

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.59

Np Likeness Score: -1.75

References

1. Gomez L, Massari ME, Vickers T, Freestone G, Vernier W, Ly K, Xu R, McCarrick M, Marrone T, Metz M, Yan YG, Yoder ZW, Lemus R, Broadbent NJ, Barido R, Warren N, Schmelzer K, Neul D, Lee D, Andersen CB, Sebring K, Aertgeerts K, Zhou X, Tabatabaei A, Peters M, Breitenbucher JG..  (2017)  Design and Synthesis of Novel and Selective Phosphodiesterase 2 (PDE2a) Inhibitors for the Treatment of Memory Disorders.,  60  (5): [PMID:28165743] [10.1021/acs.jmedchem.6b01793]

Source

Source(1):

• Scientific Literature