ID: ALA3616940

Max Phase: Preclinical

Molecular Formula: C51H88N14O9

Molecular Weight: 1041.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)=CCC/C(C)=C/C(=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/C51H88N14O9/c1-30(2)12-11-13-33(7)28-43(66)58-35(16-21-52)45(68)59-36(17-22-53)46(69)61-39(20-25-56)49(72)64-41(27-32(5)6)50(73)65-42(29-34-14-9-8-10-15-34)51(74)62-37(18-23-54)47(70)60-38(19-24-55)48(71)63-40(44(57)67)26-31(3)4/h8-10,12,14-15,28,31-32,35-42H,11,13,16-27,29,52-56H2,1-7H3,(H2,57,67)(H,58,66)(H,59,68)(H,60,70)(H,61,69)(H,62,74)(H,63,71)(H,64,72)(H,65,73)/b33-28+/t35-,36+,37+,38+,39+,40+,41+,42-/m1/s1

Standard InChI Key:  MNVXWJSPARTNGE-IIRXVFBSSA-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: 1041.35

Molecular Weight (Monoisotopic): 1040.6859

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