ID: ALA5190845

Max Phase: Preclinical

Molecular Formula: C63H87N17O14S2Se

Molecular Weight: 1449.59

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CCc2ccc(-n3[se]c4ccccc4c3=O)cc2)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/C63H87N17O14S2Se/c1-34(2)27-46(62(93)94)77-59(90)48-33-96-95-32-47(72-52(84)31-71-51(83)30-70-50(82)22-19-36-17-20-38(21-18-36)80-61(92)40-12-5-7-16-49(40)97-80)58(89)74-44(23-25-65)56(87)73-43(15-10-26-68-63(66)67)54(85)76-45(28-37-29-69-41-13-6-4-11-39(37)41)57(88)79-53(35(3)81)60(91)75-42(55(86)78-48)14-8-9-24-64/h4-7,11-13,16-18,20-21,29,34-35,42-48,53,69,81H,8-10,14-15,19,22-28,30-33,64-65H2,1-3H3,(H,70,82)(H,71,83)(H,72,84)(H,73,87)(H,74,89)(H,75,91)(H,76,85)(H,77,90)(H,78,86)(H,79,88)(H,93,94)(H4,66,67,68)/t35-,42+,43+,44+,45+,46+,47+,48+,53+/m1/s1

Standard InChI Key:  KLMJFEMZWAEQQR-XOLUTNMGSA-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: 1449.59

Molecular Weight (Monoisotopic): 1449.5225

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