ID: ALA5206672

Max Phase: Preclinical

Molecular Formula: C57H78N16O11S2Se

Molecular Weight: 1306.45

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)c2ccc(-n3[se]c4ccccc4c3=O)cc2)C(=O)N[C@@H](CCN)C(=N)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)O

Standard InChI:  InChI=1S/C57H78N16O11S2Se/c1-30(2)25-42(56(83)84)69-53(80)44-29-86-85-28-43(70-48(75)32-17-19-34(20-18-32)73-55(82)36-12-5-7-16-45(36)87-73)52(79)66-38(21-23-59)47(60)65-39(15-10-24-63-57(61)62)49(76)68-41(26-33-27-64-37-13-6-4-11-35(33)37)51(78)72-46(31(3)74)54(81)67-40(50(77)71-44)14-8-9-22-58/h4-7,11-13,16-20,27,30-31,38-44,46,64,74H,8-10,14-15,21-26,28-29,58-59H2,1-3H3,(H2,60,65)(H,66,79)(H,67,81)(H,68,76)(H,69,80)(H,70,75)(H,71,77)(H,72,78)(H,83,84)(H4,61,62,63)/t31-,38+,39+,40+,41+,42+,43+,44+,46+/m1/s1

Standard InChI Key:  ILSQNUIYEZJOJC-ZOWDERHGSA-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: 1306.45

Molecular Weight (Monoisotopic): 1306.4643

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. Liu J, Xu S, Huang C, Shen J, Yu S, Yu Y, Sun Q, Dai Q..  (2022)  Synthesis and activity evaluation of selenazole-coupled CPI-1 irreversible bifunctional inhibitors for botulinum toxin A light chain.,  73  [PMID:35914651] [10.1016/j.bmcl.2022.128913]

Source

Source(1):

• Scientific Literature