(125I)-(13S,16S)-16-acetamido-13-(4-hydroxy-3-iodobenzyl)-2,5,12,15,22-pentaoxo-26-((3aR,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)-4,11,14,21-tetraazahexacosyl 2,6-dimethylbenzoate

ID: ALA1221753

PubChem CID: 49864422

Max Phase: Preclinical

Molecular Formula: C45H62IN7O10S

Molecular Weight: 1020.00

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](CCCCNC(=O)CCCCC1SC[C@H]2NC(=O)N[C@@H]12)C(=O)N[C@@H](Cc1ccc(O)c([125I])c1)C(=O)NCCCCCC(=O)NCC(=O)COC(=O)c1c(C)cccc1C

Standard InChI:  InChI=1S/C45H62IN7O10S/c1-27-12-11-13-28(2)40(27)44(61)63-25-31(55)24-49-39(58)16-5-4-9-21-48-42(59)34(23-30-18-19-36(56)32(46)22-30)51-43(60)33(50-29(3)54)14-8-10-20-47-38(57)17-7-6-15-37-41-35(26-64-37)52-45(62)53-41/h11-13,18-19,22,33-35,37,41,56H,4-10,14-17,20-21,23-26H2,1-3H3,(H,47,57)(H,48,59)(H,49,58)(H,50,54)(H,51,60)(H2,52,53,62)/t33-,34-,35+,37?,41+/m0/s1/i46-2

Standard InChI Key:  QONWISYMVJHDBX-NQYDKDHYSA-N

Molfile:  

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M  ISO  1  46 125
M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1020.00

Molecular Weight (Monoisotopic): 1019.3324

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. Kato D, Boatright KM, Berger AB, Nazif T, Blum G, Ryan C, Chehade KA, Salvesen GS, Bogyo M..  (2005)  Activity-based probes that target diverse cysteine protease families.,  1  (1): [PMID:16407991] [10.1038/nchembio707]

Source

Source(1):

• Scientific Literature