ID: ALA5289343

Max Phase: Preclinical

Molecular Formula: C72H93N9O8S

Molecular Weight: 1244.66

Representations

Canonical SMILES:  CCN(c1cc(-c2ccc(CN3CCN(C(=O)CCCCCCCC(=O)N[C@H](C(=O)N4C[C@H](OCc5ccccc5)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1

Standard InChI:  InChI=1S/C72H93N9O8S/c1-9-80(58-30-36-88-37-31-58)62-40-57(39-60(50(62)4)68(84)74-43-61-48(2)38-49(3)76-69(61)85)55-26-24-53(25-27-55)44-78-32-34-79(35-33-78)65(83)21-17-12-10-11-16-20-64(82)77-67(72(6,7)8)71(87)81-45-59(89-46-54-18-14-13-15-19-54)41-63(81)70(86)73-42-52-22-28-56(29-23-52)66-51(5)75-47-90-66/h13-15,18-19,22-29,38-40,47,58-59,63,67H,9-12,16-17,20-21,30-37,41-46H2,1-8H3,(H,73,86)(H,74,84)(H,76,85)(H,77,82)/t59-,63+,67-/m1/s1

Standard InChI Key:  FSADQQRGHMBQEA-ABRLEHMRSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1244.66

Molecular Weight (Monoisotopic): 1243.6868

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. Sun D, Zhang J, Dong G, He S, Sheng C..  (2022)  Blocking Non-enzymatic Functions by PROTAC-Mediated Targeted Protein Degradation.,  65  (21.0): [PMID:36306471] [10.1021/acs.jmedchem.2c01159]

Source

Source(1):

• Scientific Literature