ID: ALA3616937

Max Phase: Preclinical

Molecular Formula: C55H97N13O9

Molecular Weight: 1084.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCCC(=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/C55H97N13O9/c1-6-7-8-9-10-11-12-13-14-15-19-22-47(69)61-39(23-28-56)49(71)65-43-27-32-60-48(70)44(33-36(2)3)66-51(73)41(25-30-58)62-50(72)40(24-29-57)64-55(77)46(35-38-20-17-16-18-21-38)68-54(76)45(34-37(4)5)67-52(74)42(26-31-59)63-53(43)75/h16-18,20-21,36-37,39-46H,6-15,19,22-35,56-59H2,1-5H3,(H,60,70)(H,61,69)(H,62,72)(H,63,75)(H,64,77)(H,65,71)(H,66,73)(H,67,74)(H,68,76)/t39-,40+,41+,42+,43+,44+,45+,46-/m1/s1

Standard InChI Key:  KRIZEGOLKSXUEB-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: 1084.46

Molecular Weight (Monoisotopic): 1083.7532

AlogP:

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Molecular Species:

HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

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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]

Source

Source(1):

• Scientific Literature