ID: ALA5208729

Max Phase: Preclinical

Molecular Formula: C60H85N17O11S2Se

Molecular Weight: 1363.54

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@H](N)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)NCCNC(=O)Cc1ccc(-n2[se]c3ccccc3c2=O)cc1

Standard InChI:  InChI=1S/C60H85N17O11S2Se/c1-33(2)27-45(52(81)67-26-25-66-49(79)28-35-17-19-37(20-18-35)77-59(88)39-12-5-7-16-48(39)91-77)73-57(86)47-32-90-89-31-40(63)51(80)70-44(21-23-62)55(84)71-43(15-10-24-68-60(64)65)53(82)74-46(29-36-30-69-41-13-6-4-11-38(36)41)56(85)76-50(34(3)78)58(87)72-42(54(83)75-47)14-8-9-22-61/h4-7,11-13,16-20,30,33-34,40,42-47,50,69,78H,8-10,14-15,21-29,31-32,61-63H2,1-3H3,(H,66,79)(H,67,81)(H,70,80)(H,71,84)(H,72,87)(H,73,86)(H,74,82)(H,75,83)(H,76,85)(H4,64,65,68)/t34-,40+,42+,43+,44+,45+,46+,47+,50+/m1/s1

Standard InChI Key:  OUIDOEFZEVXJJX-ODBBSRCISA-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: 1363.54

Molecular Weight (Monoisotopic): 1363.5221

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