ID: ALA1221755

Max Phase: Preclinical

Molecular Formula: C49H70IN7O10S

Molecular Weight: 1076.11

Molecule Type: Small molecule

Representations

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)N[C@@H](CC(C)C)C(=O)COC(=O)c1c(C)cccc1C

Standard InChI:  InChI=1S/C49H70IN7O10S/c1-29(2)24-36(40(60)27-67-48(65)44-30(3)14-13-15-31(44)4)54-43(62)19-7-6-11-23-52-46(63)37(26-33-20-21-39(59)34(50)25-33)55-47(64)35(53-32(5)58)16-10-12-22-51-42(61)18-9-8-17-41-45-38(28-68-41)56-49(66)57-45/h13-15,20-21,25,29,35-38,41,45,59H,6-12,16-19,22-24,26-28H2,1-5H3,(H,51,61)(H,52,63)(H,53,58)(H,54,62)(H,55,64)(H2,56,57,66)/t35-,36-,37-,38+,41?,45+/m0/s1/i50-2

Standard InChI Key:  PJYHZDNGMFKVQY-UTNCYOIPSA-N

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

Properties

Molecular Weight: 1076.11

Molecular Weight (Monoisotopic): 1075.3950

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