ID: ALA5169497

Max Phase: Preclinical

Molecular Formula: C61H84N16O13S2Se

Molecular Weight: 1392.54

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=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/C61H84N16O13S2Se/c1-33(2)27-45(60(89)90)74-57(86)47-32-92-91-31-46(69-50(80)30-68-49(79)22-19-35-17-20-37(21-18-35)77-59(88)39-12-5-7-16-48(39)93-77)56(85)71-43(23-25-63)54(83)70-42(15-10-26-66-61(64)65)52(81)73-44(28-36-29-67-40-13-6-4-11-38(36)40)55(84)76-51(34(3)78)58(87)72-41(53(82)75-47)14-8-9-24-62/h4-7,11-13,16-18,20-21,29,33-34,41-47,51,67,78H,8-10,14-15,19,22-28,30-32,62-63H2,1-3H3,(H,68,79)(H,69,80)(H,70,83)(H,71,85)(H,72,87)(H,73,81)(H,74,86)(H,75,82)(H,76,84)(H,89,90)(H4,64,65,66)/t34-,41+,42+,43+,44+,45+,46+,47+,51+/m1/s1

Standard InChI Key:  SFBMRMRQVGQFBV-PKIHPVACSA-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: 1392.54

Molecular Weight (Monoisotopic): 1392.5010

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