ID: ALA5071597

Max Phase: Preclinical

Molecular Formula: C51H63ClN8O8S2

Molecular Weight: 1015.70

Molecule Type: Unknown

Representations

Canonical SMILES:  CCC(C(=O)OCCOCCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C)C1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21

Standard InChI:  InChI=1S/C51H63ClN8O8S2/c1-10-38(43-46-58-57-32(6)60(46)49-41(28(2)31(5)70-49)42(56-43)34-16-18-36(52)19-17-34)50(65)68-23-22-66-20-11-21-67-26-40(62)55-45(51(7,8)9)48(64)59-25-37(61)24-39(59)47(63)54-29(3)33-12-14-35(15-13-33)44-30(4)53-27-69-44/h12-19,27,29,37-39,43,45,61H,10-11,20-26H2,1-9H3,(H,54,63)(H,55,62)/t29-,37+,38?,39-,43?,45+/m0/s1

Standard InChI Key:  OJBCHJOJTIVKFE-UTXUYHLSSA-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: 1015.70

Molecular Weight (Monoisotopic): 1014.3899

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:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

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