ID: ALA5272742

Max Phase: Preclinical

Molecular Formula: C58H72ClFN12O6S

Molecular Weight: 1119.81

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@H](NC(=O)CCCCCCCCCCn2cc(COc3cc4ncnc(Nc5ccc(F)c(Cl)c5)c4cc3NC(=O)/C=C/N3CCCCC3)nn2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C58H72ClFN12O6S/c1-38-53(79-37-64-38)40-19-17-39(18-20-40)32-61-56(76)49-29-43(73)34-72(49)57(77)54(58(2,3)4)67-51(74)16-12-9-7-5-6-8-10-15-26-71-33-42(68-69-71)35-78-50-31-47-44(30-48(50)66-52(75)23-27-70-24-13-11-14-25-70)55(63-36-62-47)65-41-21-22-46(60)45(59)28-41/h17-23,27-28,30-31,33,36-37,43,49,54,73H,5-16,24-26,29,32,34-35H2,1-4H3,(H,61,76)(H,66,75)(H,67,74)(H,62,63,65)/b27-23+/t43-,49+,54-/m0/s1

Standard InChI Key:  DPBYYERLSNEQCB-CLZHQAEGSA-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: 1119.81

Molecular Weight (Monoisotopic): 1118.5091

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. Yan J, Li T, Miao Z, Wang P, Sheng C, Zhuang C..  (2022)  Homobivalent, Trivalent, and Covalent PROTACs: Emerging Strategies for Protein Degradation.,  65  (13.0): [PMID:35763424] [10.1021/acs.jmedchem.2c00728]

Source

Source(1):

• Scientific Literature