ID: ALA5091753

Max Phase: Preclinical

Molecular Formula: C51H64ClN9O8S2

Molecular Weight: 1030.71

Molecule Type: Unknown

Representations

Canonical SMILES:  CCC(C(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21

Standard InChI:  InChI=1S/C51H64ClN9O8S2/c1-9-38(43-46-59-58-32(5)61(46)50-41(29(2)31(4)71-50)42(57-43)34-14-16-36(52)17-15-34)47(64)53-18-19-67-20-21-68-22-23-69-27-40(63)56-45(51(6,7)8)49(66)60-26-37(62)24-39(60)48(65)54-25-33-10-12-35(13-11-33)44-30(3)55-28-70-44/h10-17,28,37-39,43,45,62H,9,18-27H2,1-8H3,(H,53,64)(H,54,65)(H,56,63)/t37-,38?,39+,43?,45-/m1/s1

Standard InChI Key:  IEUOSJXYLRSZRR-CKLKRJOMSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1030.71

Molecular Weight (Monoisotopic): 1029.4008

AlogP:

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CX Basic pKa:

CX LogP:

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References

1. Bond AG, Craigon C, Chan KH, Testa A, Karapetsas A, Fasimoye R, Macartney T, Blow JJ, Alessi DR, Ciulli A..  (2021)  Development of BromoTag: A "Bump-and-Hole"-PROTAC System to Induce Potent, Rapid, and Selective Degradation of Tagged Target Proteins.,  64  (20.0): [PMID:34652918] [10.1021/acs.jmedchem.1c01532]

Source

Source(1):

• Scientific Literature