ID: ALA2252942

Max Phase: Preclinical

Molecular Formula: C74H126N18O11

Molecular Weight: 1443.94

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

Standard InChI:  InChI=1S/C74H126N18O11/c1-9-48(8)63(74(103)91-61(41-47(6)7)71(100)86-55(30-16-21-35-76)66(95)84-57(32-18-23-37-78)68(97)88-59(64(81)93)39-45(2)3)92-70(99)58(33-19-24-38-79)85-67(96)56(31-17-22-36-77)87-73(102)62(42-49-25-11-10-12-26-49)90-72(101)60(40-46(4)5)89-69(98)54(29-15-20-34-75)83-65(94)52(80)43-50-44-82-53-28-14-13-27-51(50)53/h10-14,25-28,44-48,52,54-63,82H,9,15-24,29-43,75-80H2,1-8H3,(H2,81,93)(H,83,94)(H,84,95)(H,85,96)(H,86,100)(H,87,102)(H,88,97)(H,89,98)(H,90,101)(H,91,103)(H,92,99)/t48-,52-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-/m0/s1

Standard InChI Key:  NFSJHKVQTUQJKL-GNHLHROZSA-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: 1443.94

Molecular Weight (Monoisotopic): 1442.9853

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