ID: ALA2252934

Max Phase: Preclinical

Molecular Formula: C80H129N17O13S

Molecular Weight: 1569.08

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](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C

Standard InChI:  InChI=1S/C80H129N17O13S/c1-12-53(11)69(80(108)94-65(44-50(6)7)75(103)89-61(32-20-24-40-83)73(101)95-68(51(8)9)79(107)91-63(70(85)98)42-48(2)3)96-74(102)62(33-21-25-41-84)87-71(99)59(30-18-22-38-81)88-77(105)66(45-54-26-14-13-15-27-54)93-76(104)64(43-49(4)5)92-72(100)60(31-19-23-39-82)90-78(106)67(46-55-47-86-58-29-17-16-28-57(55)58)97-111(109,110)56-36-34-52(10)35-37-56/h13-17,26-29,34-37,47-51,53,59-69,86,97H,12,18-25,30-33,38-46,81-84H2,1-11H3,(H2,85,98)(H,87,99)(H,88,105)(H,89,103)(H,90,106)(H,91,107)(H,92,100)(H,93,104)(H,94,108)(H,95,101)(H,96,102)/t53-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-/m0/s1

Standard InChI Key:  VUAAQDAZXMDMSS-KDBSVTHLSA-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: 1569.08

Molecular Weight (Monoisotopic): 1567.9676

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