ID: ALA3616939

Max Phase: Preclinical

Molecular Formula: C48H86N14O9

Molecular Weight: 1003.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC(C)CCC(=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/C48H86N14O9/c1-7-30(6)13-14-40(63)55-32(15-20-49)42(65)56-33(16-21-50)43(66)58-36(19-24-53)46(69)61-38(26-29(4)5)47(70)62-39(27-31-11-9-8-10-12-31)48(71)59-34(17-22-51)44(67)57-35(18-23-52)45(68)60-37(41(54)64)25-28(2)3/h8-12,28-30,32-39H,7,13-27,49-53H2,1-6H3,(H2,54,64)(H,55,63)(H,56,65)(H,57,67)(H,58,66)(H,59,71)(H,60,68)(H,61,69)(H,62,70)/t30?,32-,33+,34+,35+,36+,37+,38+,39-/m1/s1

Standard InChI Key:  KOYZGURUKCVRLC-LSPXZINZSA-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: 1003.30

Molecular Weight (Monoisotopic): 1002.6702

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:

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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