N-((1r,3r)-3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl)-2-(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)ethoxy)ethyl)-1-oxoisoindoline-5-carboxamide

ID: ALA5198939

Chembl Id: CHEMBL5198939

PubChem CID: 168286805

Max Phase: Preclinical

Molecular Formula: C52H62ClN7O9S

Molecular Weight: 996.63

Names and Identifiers

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCN2Cc3cc(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/C52H62ClN7O9S/c1-30-42(70-29-56-30)32-11-9-31(10-12-32)25-55-45(64)40-22-36(61)27-60(40)47(66)43(50(2,3)4)57-41(62)28-68-20-19-67-18-17-59-26-35-21-33(14-16-38(35)46(59)65)44(63)58-48-51(5,6)49(52(48,7)8)69-37-15-13-34(24-54)39(53)23-37/h9-16,21,23,29,36,40,43,48-49,61H,17-20,22,25-28H2,1-8H3,(H,55,64)(H,57,62)(H,58,63)/t36-,40+,43-,48-,49-/m1/s1

Standard InChI Key:  YJVLCRIJDLFAGP-YIQJKIMHSA-N

Alternative Forms

1. Parent:

   

   ALA5198939

   ---

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: 996.63

Molecular Weight (Monoisotopic): 995.4018

AlogP: 6.05

#Rotatable Bonds: 18

Polar Surface Area: 212.52

Molecular Species: NEUTRAL

HBA: 12

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.13

CX Basic pKa: 2.65

CX LogP: 4.49

CX LogD: 4.49

Aromatic Rings: 4

Heavy Atoms: 70

QED Weighted: 0.08

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