ID: ALA2252932

Max Phase: Preclinical

Molecular Formula: C73H123N17O11

Molecular Weight: 1414.89

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](C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C

Standard InChI:  InChI=1S/C73H123N17O11/c1-11-47(10)62(73(101)88-59(39-45(6)7)69(97)84-55(31-19-23-35-76)67(95)89-61(46(8)9)72(100)85-57(63(79)91)37-43(2)3)90-68(96)56(32-20-24-36-77)82-65(93)54(30-18-22-34-75)83-71(99)60(40-48-25-13-12-14-26-48)87-70(98)58(38-44(4)5)86-66(94)53(29-17-21-33-74)81-64(92)51(78)41-49-42-80-52-28-16-15-27-50(49)52/h12-16,25-28,42-47,51,53-62,80H,11,17-24,29-41,74-78H2,1-10H3,(H2,79,91)(H,81,92)(H,82,93)(H,83,99)(H,84,97)(H,85,100)(H,86,94)(H,87,98)(H,88,101)(H,89,95)(H,90,96)/t47-,51-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-/m0/s1

Standard InChI Key:  AGELPNDANXGLPJ-MEEQHHTLSA-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: 1414.89

Molecular Weight (Monoisotopic): 1413.9588

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