ID: ALA5179470

Max Phase: Preclinical

Molecular Formula: C59H81N15O12S2Se

Molecular Weight: 1335.48

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=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/C59H81N15O12S2Se/c1-32(2)27-44(58(85)86)71-55(82)46-31-88-87-30-45(66-48(76)22-19-34-17-20-36(21-18-34)74-57(84)38-12-5-7-16-47(38)89-74)54(81)68-42(23-25-61)52(79)67-41(15-10-26-64-59(62)63)50(77)70-43(28-35-29-65-39-13-6-4-11-37(35)39)53(80)73-49(33(3)75)56(83)69-40(51(78)72-46)14-8-9-24-60/h4-7,11-13,16-18,20-21,29,32-33,40-46,49,65,75H,8-10,14-15,19,22-28,30-31,60-61H2,1-3H3,(H,66,76)(H,67,79)(H,68,81)(H,69,83)(H,70,77)(H,71,82)(H,72,78)(H,73,80)(H,85,86)(H4,62,63,64)/t33-,40+,41+,42+,43+,44+,45+,46+,49+/m1/s1

Standard InChI Key:  SMVHLGFFOPPFNQ-AGSWFYFVSA-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: 1335.48

Molecular Weight (Monoisotopic): 1335.4796

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