ID: ALA5205906

Max Phase: Preclinical

Molecular Formula: C56H83N15O12S2Se

Molecular Weight: 1301.47

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)CCCCCn2[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/C56H83N15O12S2Se/c1-31(2)26-41(55(82)83)68-52(79)43-30-85-84-29-42(63-45(73)20-5-4-12-25-71-54(81)35-15-7-9-19-44(35)86-71)51(78)65-39(21-23-58)49(76)64-38(18-13-24-61-56(59)60)47(74)67-40(27-33-28-62-36-16-8-6-14-34(33)36)50(77)70-46(32(3)72)53(80)66-37(48(75)69-43)17-10-11-22-57/h6-9,14-16,19,28,31-32,37-43,46,62,72H,4-5,10-13,17-18,20-27,29-30,57-58H2,1-3H3,(H,63,73)(H,64,76)(H,65,78)(H,66,80)(H,67,74)(H,68,79)(H,69,75)(H,70,77)(H,82,83)(H4,59,60,61)/t32-,37+,38+,39+,40+,41+,42+,43+,46+/m1/s1

Standard InChI Key:  XOMPJILWCZDAOR-IQPXMTETSA-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: 1301.47

Molecular Weight (Monoisotopic): 1301.4952

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