ID: ALA4176792

Max Phase: Preclinical

Molecular Formula: C47H75BrN8O16S

Molecular Weight: 1120.13

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@@H](C)[C@H]1C(=O)N(C)[C@@H](Cc2ccc(OC)c(Br)c2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](COS(=O)(=O)O)OC)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]2CC[C@@H](O)N1C2=O

Standard InChI:  InChI=1S/C47H75BrN8O16S/c1-11-25(5)37-47(65)72-27(7)38(54-43(61)36(24(3)4)52-42(60)34(70-10)23-71-73(66,67)68)44(62)50-30(15-13-14-20-49)40(58)51-31-17-19-35(57)56(45(31)63)39(26(6)12-2)46(64)55(8)32(41(59)53-37)22-28-16-18-33(69-9)29(48)21-28/h16,18,21,24-27,30-32,34-39,57H,11-15,17,19-20,22-23,49H2,1-10H3,(H,50,62)(H,51,58)(H,52,60)(H,53,59)(H,54,61)(H,66,67,68)/t25-,26+,27+,30-,31-,32-,34+,35+,36-,37-,38-,39-/m0/s1

Standard InChI Key:  FHDQVQWUFGNFOJ-DYLWGOGFSA-N

Molecule Features

Natural Product: Yes

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: 1120.13

Molecular Weight (Monoisotopic): 1118.4205

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. Gallegos DA, Saurí J, Cohen RD, Wan X, Videau P, Vallota-Eastman AO, Shaala LA, Youssef DTA, Williamson RT, Martin GE, Philmus B, Sikora AE, Ishmael JE, McPhail KL..  (2018)  Jizanpeptins, Cyanobacterial Protease Inhibitors from a Symploca sp. Cyanobacterium Collected in the Red Sea.,  81  (6): [PMID:29808677] [10.1021/acs.jnatprod.8b00117]

Source

Source(1):

• Scientific Literature