ID: ALA5171667

Max Phase: Preclinical

Molecular Formula: C43H71N15O9S2

Molecular Weight: 1006.27

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(N)=O

Standard InChI:  InChI=1S/C43H71N15O9S2/c1-22(2)17-31(35(47)60)55-41(66)33-21-69-68-20-26(46)36(61)52-30(13-15-45)39(64)53-29(12-8-16-50-43(48)49)37(62)56-32(18-24-19-51-27-10-5-4-9-25(24)27)40(65)58-34(23(3)59)42(67)54-28(38(63)57-33)11-6-7-14-44/h4-5,9-10,19,22-23,26,28-34,51,59H,6-8,11-18,20-21,44-46H2,1-3H3,(H2,47,60)(H,52,61)(H,53,64)(H,54,67)(H,55,66)(H,56,62)(H,57,63)(H,58,65)(H4,48,49,50)/t23-,26+,28+,29+,30+,31+,32+,33+,34+/m1/s1

Standard InChI Key:  IELFCHSTRNARKJ-XCEVRIASSA-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: 1006.27

Molecular Weight (Monoisotopic): 1005.5001

AlogP:

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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