ID: ALA3616938

Max Phase: Preclinical

Molecular Formula: C65H117N13O9

Molecular Weight: 1224.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCCC(=O)N[C@H](CCCCN)C(=O)N[C@H]1CCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC1=O

Standard InChI:  InChI=1S/C65H117N13O9/c1-6-7-8-9-10-11-12-13-14-15-19-37-57(79)71-49(32-20-25-38-66)59(81)72-53-36-24-29-42-70-58(80)54(43-46(2)3)76-62(84)51(34-22-27-40-68)73-60(82)50(33-21-26-39-67)75-65(87)56(45-48-30-17-16-18-31-48)78-64(86)55(44-47(4)5)77-63(85)52(74-61(53)83)35-23-28-41-69/h16-18,30-31,46-47,49-56H,6-15,19-29,32-45,66-69H2,1-5H3,(H,70,80)(H,71,79)(H,72,81)(H,73,82)(H,74,83)(H,75,87)(H,76,84)(H,77,85)(H,78,86)/t49-,50+,51+,52+,53+,54+,55+,56-/m1/s1

Standard InChI Key:  LZQRPVIYLZXYOM-MBHRGHFMSA-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: 1224.73

Molecular Weight (Monoisotopic): 1223.9097

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]

Source

Source(1):

• Scientific Literature