ID: ALA2252943

Max Phase: Preclinical

Molecular Formula: C79H124N18O11

Molecular Weight: 1501.98

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(N)=O

Standard InChI:  InChI=1S/C79H124N18O11/c1-9-50(8)68(79(108)96-65(41-49(6)7)75(104)90-61(33-19-23-37-82)73(102)95-67(78(107)92-63(69(85)98)39-47(2)3)44-53-46-87-58-30-16-14-28-55(53)58)97-74(103)62(34-20-24-38-83)89-71(100)60(32-18-22-36-81)91-77(106)66(42-51-25-11-10-12-26-51)94-76(105)64(40-48(4)5)93-72(101)59(31-17-21-35-80)88-70(99)56(84)43-52-45-86-57-29-15-13-27-54(52)57/h10-16,25-30,45-50,56,59-68,86-87H,9,17-24,31-44,80-84H2,1-8H3,(H2,85,98)(H,88,99)(H,89,100)(H,90,104)(H,91,106)(H,92,107)(H,93,101)(H,94,105)(H,95,102)(H,96,108)(H,97,103)/t50-,56-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-/m0/s1

Standard InChI Key:  WORJILPKIAINHP-BQKFTQHHSA-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: 1501.98

Molecular Weight (Monoisotopic): 1500.9697

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. Ferre R, Badosa E, Feliu L, Planas M, Montesinos E, Bardají E..  (2006)  Inhibition of plant-pathogenic bacteria by short synthetic cecropin A-melittin hybrid peptides.,  72  (5): [PMID:16672470] [10.1128/aem.72.5.3302-3308.2006]

Source

Source(1):

• Scientific Literature