2-((S)-4-(4-Chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]-triazolo[4,3-a][1,4]diazepin-6-yl)-N-(2-(4-(13-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)oxy)-2,5,8,11-tetraoxatridecyl)-1H-1,2,3-triazol-1-yl)ethyl)acetamide

ID: ALA4226013

Chembl Id: CHEMBL4226013

PubChem CID: 145967637

Max Phase: Preclinical

Molecular Formula: C45H49ClN10O10S

Molecular Weight: 957.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCn1cc(COCCOCCOCCOCCOc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn1)c1nnc(C)n1-2

Standard InChI:  InChI=1S/C45H49ClN10O10S/c1-26-27(2)67-45-38(26)40(29-7-9-30(46)10-8-29)48-33(41-52-50-28(3)55(41)45)23-37(58)47-13-14-54-24-31(51-53-54)25-65-20-19-63-16-15-62-17-18-64-21-22-66-35-6-4-5-32-39(35)44(61)56(43(32)60)34-11-12-36(57)49-42(34)59/h4-10,24,33-34H,11-23,25H2,1-3H3,(H,47,58)(H,49,57,59)/t33-,34?/m0/s1

Standard InChI Key:  NQCJKUWEAOYMRX-CDRRMRQFSA-N

Alternative Forms

1. Parent:

   

   ALA4226013

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 957.47

Molecular Weight (Monoisotopic): 956.3042

AlogP: 3.64

#Rotatable Bonds: 22

Polar Surface Area: 232.58

Molecular Species: NEUTRAL

HBA: 18

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 20

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 4.11

CX LogP: 2.82

CX LogD: 2.82

Aromatic Rings: 5

Heavy Atoms: 67

QED Weighted: 0.07

Np Likeness Score: -1.06

References

1. Wurz RP, Dellamaggiore K, Dou H, Javier N, Lo MC, McCarter JD, Mohl D, Sastri C, Lipford JR, Cee VJ..  (2018)  A "Click Chemistry Platform" for the Rapid Synthesis of Bispecific Molecules for Inducing Protein Degradation.,  61  (2): [PMID:28378579] [10.1021/acs.jmedchem.6b01781]

Source

Source(1):

• Scientific Literature