ID: ALA3616941

Max Phase: Preclinical

Molecular Formula: C55H100N14O9

Molecular Weight: 1101.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCCC(=O)N[C@H](CCN)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CC(C)C)C(N)=O

Standard InChI:  InChI=1S/C55H100N14O9/c1-6-7-8-9-10-11-12-13-14-15-19-22-47(70)62-39(23-28-56)49(72)63-40(24-29-57)50(73)65-43(27-32-60)53(76)68-45(34-37(4)5)54(77)69-46(35-38-20-17-16-18-21-38)55(78)66-41(25-30-58)51(74)64-42(26-31-59)52(75)67-44(48(61)71)33-36(2)3/h16-18,20-21,36-37,39-46H,6-15,19,22-35,56-60H2,1-5H3,(H2,61,71)(H,62,70)(H,63,72)(H,64,74)(H,65,73)(H,66,78)(H,67,75)(H,68,76)(H,69,77)/t39-,40+,41+,42+,43+,44+,45+,46-/m1/s1

Standard InChI Key:  UGISQRPWPGSUPL-SBOMDUJTSA-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: 1101.49

Molecular Weight (Monoisotopic): 1100.7798

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. De Zoysa GH, Cameron AJ, Hegde VV, Raghothama S, Sarojini V..  (2015)  Antimicrobial peptides with potential for biofilm eradication: synthesis and structure activity relationship studies of battacin peptides.,  58  (2): [PMID:25495219] [10.1021/jm501084q]

2. De Zoysa GH, Glossop HD, Sarojini V..  (2018)  Unexplored antifungal activity of linear battacin lipopeptides against planktonic and mature biofilms of C. albicans.,  146  [PMID:29407961] [10.1016/j.ejmech.2018.01.023]

Source

Source(1):

• Scientific Literature