5-chloro-4-(4-chloro-1-methyl-1H-pyrazol-5-yl)-N-((3S,4S,6S)-6-(2-(4-(2-(2-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)ethoxy)ethoxy)ethoxy)phenyl)amino)-2-oxoethyl)-4-(3-fluorophenyl)piperidin-3-yl)furan-2-carboxamide

ID: ALA5180256

Chembl Id: CHEMBL5180256

PubChem CID: 168272315

Max Phase: Preclinical

Molecular Formula: C47H47Cl2FN8O10

Molecular Weight: 973.84

Names and Identifiers

Canonical SMILES:  Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CN[C@H](CC(=O)Nc3ccc(OCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)C[C@H]2c2cccc(F)c2)oc1Cl

Standard InChI:  InChI=1S/C47H47Cl2FN8O10/c1-57-42(34(48)24-53-57)33-23-38(68-43(33)49)45(62)55-36-25-52-29(21-32(36)26-4-2-5-27(50)20-26)22-40(60)54-28-8-10-30(11-9-28)67-19-18-66-17-16-65-15-14-51-35-7-3-6-31-41(35)47(64)58(46(31)63)37-12-13-39(59)56-44(37)61/h2-11,20,23-24,29,32,36-37,51-52H,12-19,21-22,25H2,1H3,(H,54,60)(H,55,62)(H,56,59,61)/t29-,32-,36+,37?/m0/s1

Standard InChI Key:  LSIDXOKLOKUYHG-ADRGVZEMSA-N

Alternative Forms

1. Parent:

   

   ALA5180256

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 973.84

Molecular Weight (Monoisotopic): 972.2776

AlogP: 5.32

#Rotatable Bonds: 19

Polar Surface Area: 224.46

Molecular Species: BASE

HBA: 14

HBD: 5

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.55

CX Basic pKa: 8.60

CX LogP: 3.69

CX LogD: 2.47

Aromatic Rings: 5

Heavy Atoms: 68

QED Weighted: 0.05

Np Likeness Score: -0.99

References

1. Zhu CL, Luo X, Tian T, Rao Z, Wang H, Zhou Z, Mi T, Chen D, Xu Y, Wu Y, Che J, Zhou Y, Li J, Dong X..  (2022)  Structure-based rational design enables efficient discovery of a new selective and potent AKT PROTAC degrader.,  238  [PMID:35635954] [10.1016/j.ejmech.2022.114459]

Source

Source(1):

• Scientific Literature