ID: ALA5086180

Max Phase: Preclinical

Molecular Formula: C51H63ClN8O9S2

Molecular Weight: 1031.70

Molecule Type: Unknown

Representations

Canonical SMILES:  CCC(C(=O)OCCOCCOCCOCC(=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/C51H63ClN8O9S2/c1-9-38(43-46-58-57-32(5)60(46)49-41(29(2)31(4)71-49)42(56-43)34-14-16-36(52)17-15-34)50(65)69-23-22-67-19-18-66-20-21-68-27-40(62)55-45(51(6,7)8)48(64)59-26-37(61)24-39(59)47(63)53-25-33-10-12-35(13-11-33)44-30(3)54-28-70-44/h10-17,28,37-39,43,45,61H,9,18-27H2,1-8H3,(H,53,63)(H,55,62)/t37-,38?,39+,43?,45-/m1/s1

Standard InChI Key:  ILEZCIMECSOYKF-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: 1031.70

Molecular Weight (Monoisotopic): 1030.3848

AlogP:

#Rotatable Bonds:

Polar Surface Area:

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