ID: ALA5087074

Max Phase: Preclinical

Molecular Formula: C51H64ClN9O7S2

Molecular Weight: 1014.72

Molecule Type: Unknown

Representations

Canonical SMILES:  CCC(C(=O)NCCOCCCOCC(=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/C51H64ClN9O7S2/c1-10-38(43-46-59-58-32(6)61(46)50-41(28(2)31(5)70-50)42(57-43)34-16-18-36(52)19-17-34)47(64)53-20-23-67-21-11-22-68-26-40(63)56-45(51(7,8)9)49(66)60-25-37(62)24-39(60)48(65)55-29(3)33-12-14-35(15-13-33)44-30(4)54-27-69-44/h12-19,27,29,37-39,43,45,62H,10-11,20-26H2,1-9H3,(H,53,64)(H,55,65)(H,56,63)/t29-,37+,38?,39-,43?,45+/m0/s1

Standard InChI Key:  MYAXNWITYKTFPH-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: 1014.72

Molecular Weight (Monoisotopic): 1013.4059

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