ID: ALA4162725

Max Phase: Preclinical

Molecular Formula: C48H77BrN8O16S

Molecular Weight: 1134.15

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@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]2CC[C@@H](O)N1C2=O

Standard InChI:  InChI=1S/C48H77BrN8O16S/c1-11-25(4)37(53-43(61)35(71-10)24-72-74(67,68)69)44(62)55-39-28(7)73-48(66)38(26(5)12-2)54-42(60)33(23-29-17-19-34(70-9)30(49)22-29)56(8)47(65)40(27(6)13-3)57-36(58)20-18-32(46(57)64)52-41(59)31(51-45(39)63)16-14-15-21-50/h17,19,22,25-28,31-33,35-40,58H,11-16,18,20-21,23-24,50H2,1-10H3,(H,51,63)(H,52,59)(H,53,61)(H,54,60)(H,55,62)(H,67,68,69)/t25-,26-,27+,28+,31-,32-,33-,35+,36+,37-,38-,39-,40-/m0/s1

Standard InChI Key:  PKBSRAAKQRNSBG-WXUCUDSSSA-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: 1134.15

Molecular Weight (Monoisotopic): 1132.4362

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