ID: ALA3616936

Max Phase: Preclinical

Molecular Formula: C51H85N13O9

Molecular Weight: 1024.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)=CCC/C(C)=C/C(=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/C51H85N13O9/c1-30(2)12-11-13-33(7)28-43(65)57-35(16-21-52)45(67)61-39-20-25-56-44(66)40(26-31(3)4)62-47(69)37(18-23-54)58-46(68)36(17-22-53)60-51(73)42(29-34-14-9-8-10-15-34)64-50(72)41(27-32(5)6)63-48(70)38(19-24-55)59-49(39)71/h8-10,12,14-15,28,31-32,35-42H,11,13,16-27,29,52-55H2,1-7H3,(H,56,66)(H,57,65)(H,58,68)(H,59,71)(H,60,73)(H,61,67)(H,62,69)(H,63,70)(H,64,72)/b33-28+/t35-,36+,37+,38+,39+,40+,41+,42-/m1/s1

Standard InChI Key:  KVCNWHBKPDSWGW-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: 1024.32

Molecular Weight (Monoisotopic): 1023.6593

AlogP:

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HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

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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]

Source

Source(1):

• Scientific Literature