ID: ALA5078387

Max Phase: Preclinical

Molecular Formula: C52H64ClN9O9S

Molecular Weight: 1026.66

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@@H](C(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21

Standard InChI:  InChI=1S/C52H64ClN9O9S/c1-8-39(45-48-60-59-32(3)62(48)41-18-17-38(68-7)26-40(41)44(58-45)34-13-15-36(53)16-14-34)49(65)54-19-20-69-21-22-70-23-24-71-29-43(64)57-47(52(4,5)6)51(67)61-28-37(63)25-42(61)50(66)55-27-33-9-11-35(12-10-33)46-31(2)56-30-72-46/h9-18,26,30,37,39,42,45,47,63H,8,19-25,27-29H2,1-7H3,(H,54,65)(H,55,66)(H,57,64)/t37-,39-,42+,45+,47-/m1/s1

Standard InChI Key:  BNDOPWVWUSQSSO-UECKTSKYSA-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: 1026.66

Molecular Weight (Monoisotopic): 1025.4236

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