ID: ALA5085189

Max Phase: Preclinical

Molecular Formula: C51H62ClN9O9S

Molecular Weight: 1012.63

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc2c(c1)-n1c(C)nnc1[C@H]([C@@H](C)C(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c3scnc3C)cc1)C(C)(C)C)N=C2c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C51H62ClN9O9S/c1-30(43-47-59-58-32(3)61(47)40-25-38(67-7)16-17-39(40)44(57-43)34-12-14-36(52)15-13-34)48(64)53-18-19-68-20-21-69-22-23-70-28-42(63)56-46(51(4,5)6)50(66)60-27-37(62)24-41(60)49(65)54-26-33-8-10-35(11-9-33)45-31(2)55-29-71-45/h8-17,25,29-30,37,41,43,46,62H,18-24,26-28H2,1-7H3,(H,53,64)(H,54,65)(H,56,63)/t30-,37-,41+,43+,46-/m1/s1

Standard InChI Key:  UBHASAXGTMHUOM-IFYMSMGQSA-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: 1012.63

Molecular Weight (Monoisotopic): 1011.4080

AlogP:

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HBD:

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CX Acidic pKa:

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