ID: ALA2252944

Max Phase: Preclinical

Molecular Formula: C77H123N17O11

Molecular Weight: 1462.94

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](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O

Standard InChI:  InChI=1S/C77H123N17O11/c1-9-50(8)66(77(105)93-63(42-49(6)7)73(101)87-59(34-20-24-38-80)71(99)91-65(44-52-28-14-11-15-29-52)76(104)89-61(67(83)95)40-47(2)3)94-72(100)60(35-21-25-39-81)86-69(97)58(33-19-23-37-79)88-75(103)64(43-51-26-12-10-13-27-51)92-74(102)62(41-48(4)5)90-70(98)57(32-18-22-36-78)85-68(96)55(82)45-53-46-84-56-31-17-16-30-54(53)56/h10-17,26-31,46-50,55,57-66,84H,9,18-25,32-45,78-82H2,1-8H3,(H2,83,95)(H,85,96)(H,86,97)(H,87,101)(H,88,103)(H,89,104)(H,90,98)(H,91,99)(H,92,102)(H,93,105)(H,94,100)/t50-,55-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-/m0/s1

Standard InChI Key:  YYMIOYBUXFHDBH-JKLHDIOISA-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: 1462.94

Molecular Weight (Monoisotopic): 1461.9588

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