5-Chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)-N-((3S,4S,6S)-4-(3,4-dichlorophenyl)-6-(2-(dimethylamino)ethyl)piperidin-3-yl)furan-2-carboxamide

ID: ALA4590906

Chembl Id: CHEMBL4590906

PubChem CID: 155568505

Max Phase: Preclinical

Molecular Formula: C24H27Cl4N5O2

Molecular Weight: 559.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)CC[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)[C@H](NC(=O)c2cc(-c3c(Cl)cnn3C)c(Cl)o2)CN1

Standard InChI:  InChI=1S/C24H27Cl4N5O2/c1-32(2)7-6-14-9-15(13-4-5-17(25)18(26)8-13)20(12-29-14)31-24(34)21-10-16(23(28)35-21)22-19(27)11-30-33(22)3/h4-5,8,10-11,14-15,20,29H,6-7,9,12H2,1-3H3,(H,31,34)/t14-,15+,20-/m1/s1

Standard InChI Key:  KGIMORUVHGWOCV-QEEYODRMSA-N

Alternative Forms

1. Parent:

   

   ALA4590906

   ---

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: 559.33

Molecular Weight (Monoisotopic): 557.0919

AlogP: 5.49

#Rotatable Bonds: 7

Polar Surface Area: 75.33

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.60

CX Basic pKa: 9.55

CX LogP: 3.97

CX LogD: 1.58

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.40

Np Likeness Score: -0.80

References

1. Dong X, Zhan W, Zhao M, Che J, Dai X, Wu Y, Xu L, Zhou Y, Zhao Y, Tian T, Cheng G, Jin Z, Li J, Shao Y, He Q, Yang B, Weng Q, Hu Y..  (2019)  Discovery of 3,4,6-Trisubstituted Piperidine Derivatives as Orally Active, Low hERG Blocking Akt Inhibitors via Conformational Restriction and Structure-Based Design.,  62  (15): [PMID:31298542] [10.1021/acs.jmedchem.9b00891]

Source

Source(1):

• Scientific Literature