N-((1r,3r)-3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl)-2-(2-(2-(((S)-1-((2S,4R)-4-hydroxy-2-((4-(4-methylthiazol-5-yl)benzyl)carbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)amino)-2-oxoethoxy)ethyl)-1-oxoisoindoline-5-carboxamide

ID: ALA5173444

Chembl Id: CHEMBL5173444

PubChem CID: 168273956

Max Phase: Preclinical

Molecular Formula: C50H58ClN7O8S

Molecular Weight: 952.57

Names and Identifiers

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCN2Cc3cc(C(=O)N[C@H]4C(C)(C)[C@H](Oc5ccc(C#N)c(Cl)c5)C4(C)C)ccc3C2=O)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C50H58ClN7O8S/c1-28-40(67-27-54-28)30-11-9-29(10-12-30)23-53-43(62)38-20-34(59)25-58(38)45(64)41(48(2,3)4)55-39(60)26-65-18-17-57-24-33-19-31(14-16-36(33)44(57)63)42(61)56-46-49(5,6)47(50(46,7)8)66-35-15-13-32(22-52)37(51)21-35/h9-16,19,21,27,34,38,41,46-47,59H,17-18,20,23-26H2,1-8H3,(H,53,62)(H,55,60)(H,56,61)/t34-,38+,41-,46-,47-/m1/s1

Standard InChI Key:  ACHUCPIWAYSYJQ-YSKOMZKMSA-N

Alternative Forms

1. Parent:

   

   ALA5173444

   ---

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: 952.57

Molecular Weight (Monoisotopic): 951.3756

AlogP: 6.04

#Rotatable Bonds: 15

Polar Surface Area: 203.29

Molecular Species: NEUTRAL

HBA: 11

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.90

CX Basic pKa: 2.65

CX LogP: 4.54

CX LogD: 4.54

Aromatic Rings: 4

Heavy Atoms: 67

QED Weighted: 0.10

Np Likeness Score: -0.64

References

1. Guo L, Zhou Y, Nie X, Zhang Z, Zhang Z, Li C, Wang T, Tang W..  (2022)  A platform for the rapid synthesis of proteolysis targeting chimeras (Rapid-TAC) under miniaturized conditions.,  236  [PMID:35397401] [10.1016/j.ejmech.2022.114317]

Source

Source(1):

• Scientific Literature