ID: ALA2252940

Max Phase: Preclinical

Molecular Formula: C68H124N16O11

Molecular Weight: 1341.84

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)CC(C)C)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/C68H124N16O11/c1-13-45(12)57(68(95)82-54(38-43(8)9)64(91)78-50(29-19-23-33-71)62(89)83-56(44(10)11)67(94)79-52(58(74)85)36-41(4)5)84-63(90)51(30-20-24-34-72)76-60(87)49(28-18-22-32-70)77-66(93)55(39-46-25-15-14-16-26-46)81-65(92)53(37-42(6)7)80-61(88)48(27-17-21-31-69)75-59(86)47(73)35-40(2)3/h14-16,25-26,40-45,47-57H,13,17-24,27-39,69-73H2,1-12H3,(H2,74,85)(H,75,86)(H,76,87)(H,77,93)(H,78,91)(H,79,94)(H,80,88)(H,81,92)(H,82,95)(H,83,89)(H,84,90)/t45-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-/m0/s1

Standard InChI Key:  NLADUGFMICSPKM-TZMVSQBHSA-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: 1341.84

Molecular Weight (Monoisotopic): 1340.9635

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