ID: ALA5085093

Max Phase: Preclinical

Molecular Formula: C50H61ClN8O9S2

Molecular Weight: 1017.67

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOC(=O)C(C)C2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C50H61ClN8O9S2/c1-28-31(4)70-48-40(28)42(34-13-15-36(51)16-14-34)55-41(45-57-56-32(5)59(45)48)29(2)49(64)68-22-21-66-18-17-65-19-20-67-26-39(61)54-44(50(6,7)8)47(63)58-25-37(60)23-38(58)46(62)52-24-33-9-11-35(12-10-33)43-30(3)53-27-69-43/h9-16,27,29,37-38,41,44,60H,17-26H2,1-8H3,(H,52,62)(H,54,61)/t29?,37-,38+,41?,44-/m1/s1

Standard InChI Key:  CCUKRMXVWCJEFT-ROGAKVHTSA-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: 1017.67

Molecular Weight (Monoisotopic): 1016.3691

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