ID: ALA2252936

Max Phase: Preclinical

Molecular Formula: C80H129N17O11

Molecular Weight: 1505.02

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)NCc1ccccc1)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/C80H129N17O11/c1-11-53(10)69(80(108)95-66(44-51(6)7)76(104)91-61(36-22-26-40-83)73(101)96-68(52(8)9)79(107)92-63(70(85)98)42-49(2)3)97-74(102)62(37-23-27-41-84)88-71(99)59(34-20-24-38-81)90-78(106)67(45-54-28-14-12-15-29-54)94-77(105)65(43-50(4)5)93-72(100)60(35-21-25-39-82)89-75(103)64(86-47-55-30-16-13-17-31-55)46-56-48-87-58-33-19-18-32-57(56)58/h12-19,28-33,48-53,59-69,86-87H,11,20-27,34-47,81-84H2,1-10H3,(H2,85,98)(H,88,99)(H,89,103)(H,90,106)(H,91,104)(H,92,107)(H,93,100)(H,94,105)(H,95,108)(H,96,101)(H,97,102)/t53-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-/m0/s1

Standard InChI Key:  HYJUABQRTHONGY-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: 1505.02

Molecular Weight (Monoisotopic): 1504.0057

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