ID: ALA5290390

Max Phase: Preclinical

Molecular Formula: C51H62ClN11O6S2

Molecular Weight: 1024.71

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCNC(=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/C51H62ClN11O6S2/c1-29-31(3)71-50-43(29)44(34-14-16-36(52)17-15-34)56-38(47-59-58-32(4)63(47)50)24-42(67)61-21-19-60(20-22-61)27-41(66)53-18-8-9-40(65)57-46(51(5,6)7)49(69)62-26-37(64)23-39(62)48(68)54-25-33-10-12-35(13-11-33)45-30(2)55-28-70-45/h10-17,28,37-39,46,64H,8-9,18-27H2,1-7H3,(H,53,66)(H,54,68)(H,57,65)/t37-,38+,39+,46-/m1/s1

Standard InChI Key:  YVKSHAPKVQRYTG-VFGMQULVSA-N

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

Properties

Molecular Weight: 1024.71

Molecular Weight (Monoisotopic): 1023.4014

AlogP:

#Rotatable Bonds:

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Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

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QED Weighted:

Np Likeness Score:

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