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

ID: ALA4593086

Chembl Id: CHEMBL4593086

PubChem CID: 155569192

Max Phase: Preclinical

Molecular Formula: C25H27Cl4N5O5

Molecular Weight: 619.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CN[C@H](CC(=O)NCC(O)CO)C[C@H]2c2ccc(Cl)c(Cl)c2)oc1Cl

Standard InChI:  InChI=1S/C25H27Cl4N5O5/c1-34-23(19(28)9-32-34)16-7-21(39-24(16)29)25(38)33-20-10-30-13(6-22(37)31-8-14(36)11-35)5-15(20)12-2-3-17(26)18(27)4-12/h2-4,7,9,13-15,20,30,35-36H,5-6,8,10-11H2,1H3,(H,31,37)(H,33,38)/t13-,14?,15-,20+/m0/s1

Standard InChI Key:  IOWSTFAYUKKZSF-JKILBWCZSA-N

Alternative Forms

1. Parent:

   

   ALA4593086

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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: 619.33

Molecular Weight (Monoisotopic): 617.0766

AlogP: 3.40

#Rotatable Bonds: 9

Polar Surface Area: 141.65

Molecular Species: BASE

HBA: 8

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.58

CX Basic pKa: 8.61

CX LogP: 1.71

CX LogD: 0.48

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.25

Np Likeness Score: -0.60

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