ID: ALA5182469

Max Phase: Preclinical

Molecular Formula: C54H79N15O12S2Se

Molecular Weight: 1273.41

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)CCCn2[se]c3ccccc3c2=O)C(=O)N[C@@H](CCN)C(=O)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/C54H79N15O12S2Se/c1-29(2)24-39(53(80)81)66-50(77)41-28-83-82-27-40(61-43(71)18-11-23-69-52(79)33-13-5-7-17-42(33)84-69)49(76)63-37(19-21-56)47(74)62-36(16-10-22-59-54(57)58)45(72)65-38(25-31-26-60-34-14-6-4-12-32(31)34)48(75)68-44(30(3)70)51(78)64-35(46(73)67-41)15-8-9-20-55/h4-7,12-14,17,26,29-30,35-41,44,60,70H,8-11,15-16,18-25,27-28,55-56H2,1-3H3,(H,61,71)(H,62,74)(H,63,76)(H,64,78)(H,65,72)(H,66,77)(H,67,73)(H,68,75)(H,80,81)(H4,57,58,59)/t30-,35+,36+,37+,38+,39+,40+,41+,44+/m1/s1

Standard InChI Key:  WHERELHRQKRTGQ-OHDPMZIGSA-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: 1273.41

Molecular Weight (Monoisotopic): 1273.4639

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