ID: ALA3616934

Max Phase: Preclinical

Molecular Formula: C56H81N13O10

Molecular Weight: 1096.34

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)C[C@@H]1NC(=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)NC(=O)[C@@H](NC(=O)[C@@H](CCN)NC(=O)OCC2c3ccccc3-c3ccccc32)CCNC1=O

Standard InChI:  InChI=1S/C56H81N13O10/c1-32(2)28-45-48(70)61-27-22-44(65-52(74)43(21-26-60)69-56(78)79-31-39-37-16-10-8-14-35(37)36-15-9-11-17-38(36)39)53(75)63-42(20-25-59)51(73)67-46(29-33(3)4)54(76)68-47(30-34-12-6-5-7-13-34)55(77)64-40(18-23-57)49(71)62-41(19-24-58)50(72)66-45/h5-17,32-33,39-47H,18-31,57-60H2,1-4H3,(H,61,70)(H,62,71)(H,63,75)(H,64,77)(H,65,74)(H,66,72)(H,67,73)(H,68,76)(H,69,78)/t40-,41-,42-,43+,44-,45-,46-,47+/m0/s1

Standard InChI Key:  BQYVQYLAKWLSLF-JPFWLQGRSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1096.34

Molecular Weight (Monoisotopic): 1095.6229

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