ID: ALA3616933

Max Phase: Preclinical

Molecular Formula: C50H87N13O10

Molecular Weight: 1030.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC(C)CCC(O)CC(=O)N[C@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O

Standard InChI:  InChI=1S/C50H87N13O10/c1-7-31(6)13-14-33(64)28-42(65)56-34(15-20-51)44(67)60-38-19-24-55-43(66)39(25-29(2)3)61-46(69)36(17-22-53)57-45(68)35(16-21-52)59-50(73)41(27-32-11-9-8-10-12-32)63-49(72)40(26-30(4)5)62-47(70)37(18-23-54)58-48(38)71/h8-12,29-31,33-41,64H,7,13-28,51-54H2,1-6H3,(H,55,66)(H,56,65)(H,57,68)(H,58,71)(H,59,73)(H,60,67)(H,61,69)(H,62,70)(H,63,72)/t31?,33?,34-,35+,36+,37+,38+,39+,40+,41-/m1/s1

Standard InChI Key:  GFRZMEVTBQRIMT-CJDDKXSXSA-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: 1030.33

Molecular Weight (Monoisotopic): 1029.6699

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