ID: ALA2252941

Max Phase: Preclinical

Molecular Formula: C69H128N18O11

Molecular Weight: 1385.90

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

Standard InChI:  InChI=1S/C69H128N18O11/c1-9-46(8)58(69(98)86-56(41-45(6)7)66(95)81-50(29-15-21-35-72)61(90)79-52(31-17-23-37-74)63(92)83-54(59(77)88)39-43(2)3)87-65(94)53(32-18-24-38-75)80-62(91)51(30-16-22-36-73)82-68(97)57(42-47-25-11-10-12-26-47)85-67(96)55(40-44(4)5)84-64(93)49(28-14-20-34-71)78-60(89)48(76)27-13-19-33-70/h10-12,25-26,43-46,48-58H,9,13-24,27-42,70-76H2,1-8H3,(H2,77,88)(H,78,89)(H,79,90)(H,80,91)(H,81,95)(H,82,97)(H,83,92)(H,84,93)(H,85,96)(H,86,98)(H,87,94)/t46-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-/m0/s1

Standard InChI Key:  CDYXIHAHNKNQOQ-IOCMDPNHSA-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: 1385.90

Molecular Weight (Monoisotopic): 1385.0010

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