(2S,4S)-1-((R)-2-acetamido-3-((5-(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)acetamido)pentyl)thio)-3-methylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

ID: ALA5288732

Chembl Id: CHEMBL5288732

Max Phase: Preclinical

Molecular Formula: C47H56ClN9O5S3

Molecular Weight: 958.68

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)SCCCCCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21

Standard InChI:  InChI=1S/C47H56ClN9O5S3/c1-26-28(3)65-46-39(26)40(32-15-17-34(48)18-16-32)53-36(43-55-54-29(4)57(43)46)22-38(60)49-19-9-8-10-20-64-47(6,7)42(52-30(5)58)45(62)56-24-35(59)21-37(56)44(61)50-23-31-11-13-33(14-12-31)41-27(2)51-25-63-41/h11-18,25,35-37,42,59H,8-10,19-24H2,1-7H3,(H,49,60)(H,50,61)(H,52,58)/t35-,36-,37-,42+/m0/s1

Standard InChI Key:  FNDFWBANYDEWBA-REMQPBMWSA-N

Alternative Forms

1. Parent:

   

   ALA5288732

   ---

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: 958.68

Molecular Weight (Monoisotopic): 957.3255

AlogP: 7.20

#Rotatable Bonds: 17

Polar Surface Area: 183.80

Molecular Species: NEUTRAL

HBA: 13

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.51

CX Basic pKa: 4.46

CX LogP: 4.70

CX LogD: 4.70

Aromatic Rings: 5

Heavy Atoms: 65

QED Weighted: 0.07

Np Likeness Score: -0.85

References

1. Hu B, Zhou Y, Sun D, Yang Y, Liu Y, Li X, Li H, Chen L..  (2020)  PROTACs: New method to degrade transcription regulating proteins.,  207  [PMID:32858471] [10.1016/j.ejmech.2020.112698]

Source

Source(1):

• Scientific Literature