N1-((1r,3r)-3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl)-N4-(8-(((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)-8-oxooctyl)terephthalamide

ID: ALA5182303

Chembl Id: CHEMBL5182303

PubChem CID: 168274357

Max Phase: Preclinical

Molecular Formula: C53H66ClN7O7S

Molecular Weight: 980.67

Names and Identifiers

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCNC(=O)c2ccc(C(=O)N[C@H]3C(C)(C)[C@H](Oc4ccc(C#N)c(Cl)c4)C3(C)C)cc2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C53H66ClN7O7S/c1-32-43(69-31-58-32)34-17-15-33(16-18-34)29-57-47(66)41-26-38(62)30-61(41)48(67)44(51(2,3)4)59-42(63)14-12-10-9-11-13-25-56-45(64)35-19-21-36(22-20-35)46(65)60-49-52(5,6)50(53(49,7)8)68-39-24-23-37(28-55)40(54)27-39/h15-24,27,31,38,41,44,49-50,62H,9-14,25-26,29-30H2,1-8H3,(H,56,64)(H,57,66)(H,59,63)(H,60,65)/t38-,41+,44-,49-,50-/m1/s1

Standard InChI Key:  OGHODJARGQMABV-XDARWKARSA-N

Alternative Forms

1. Parent:

   

   ALA5182303

   ---

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: 980.67

Molecular Weight (Monoisotopic): 979.4433

AlogP: 8.14

#Rotatable Bonds: 19

Polar Surface Area: 202.85

Molecular Species: NEUTRAL

HBA: 10

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.71

CX Basic pKa: 2.65

CX LogP: 6.91

CX LogD: 6.91

Aromatic Rings: 4

Heavy Atoms: 69

QED Weighted: 0.06

Np Likeness Score: -0.52

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