(2S,4R)-1-((S)-2-(2-(2-(4-(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)acetyl)piperazin-1-yl)acetamido)acetamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

ID: ALA5288300

Chembl Id: CHEMBL5288300

Max Phase: Preclinical

Molecular Formula: C49H58ClN11O6S2

Molecular Weight: 996.66

Names and Identifiers

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CNC(=O)CN2CCN(C(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)CC2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C49H58ClN11O6S2/c1-27-29(3)69-48-41(27)42(32-12-14-34(50)15-13-32)54-36(45-57-56-30(4)61(45)48)21-40(65)59-18-16-58(17-19-59)25-39(64)51-23-38(63)55-44(49(5,6)7)47(67)60-24-35(62)20-37(60)46(66)52-22-31-8-10-33(11-9-31)43-28(2)53-26-68-43/h8-15,26,35-37,44,62H,16-25H2,1-7H3,(H,51,64)(H,52,66)(H,55,63)/t35-,36+,37+,44-/m1/s1

Standard InChI Key:  NOBADJMAZTWMBK-OZRPSMSZSA-N

Alternative Forms

1. Parent:

   

   ALA5288300

   ---

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: 996.66

Molecular Weight (Monoisotopic): 995.3701

AlogP: 4.69

#Rotatable Bonds: 13

Polar Surface Area: 207.35

Molecular Species: NEUTRAL

HBA: 14

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.15

CX Basic pKa: 5.07

CX LogP: 2.81

CX LogD: 2.81

Aromatic Rings: 5

Heavy Atoms: 69

QED Weighted: 0.13

Np Likeness Score: -1.07

References

1. Bhela IP, Ranza A, Balestrero FC, Serafini M, Aprile S, Di Martino RMC, Condorelli F, Pirali T..  (2022)  A Versatile and Sustainable Multicomponent Platform for the Synthesis of Protein Degraders: Proof-of-Concept Application to BRD4-Degrading PROTACs.,  65  (22.0): [PMID:36323630] [10.1021/acs.jmedchem.2c01218]

Source

Source(1):

• Scientific Literature