ID: ALA2252938

Max Phase: Preclinical

Molecular Formula: C71H122N16O11

Molecular Weight: 1375.86

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)Cc1ccccc1)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/C71H122N16O11/c1-11-47(10)60(71(98)85-57(40-45(6)7)67(94)81-53(32-20-24-36-74)65(92)86-59(46(8)9)70(97)82-55(61(77)88)38-43(2)3)87-66(93)54(33-21-25-37-75)79-63(90)52(31-19-23-35-73)80-69(96)58(42-49-28-16-13-17-29-49)84-68(95)56(39-44(4)5)83-64(91)51(30-18-22-34-72)78-62(89)50(76)41-48-26-14-12-15-27-48/h12-17,26-29,43-47,50-60H,11,18-25,30-42,72-76H2,1-10H3,(H2,77,88)(H,78,89)(H,79,90)(H,80,96)(H,81,94)(H,82,97)(H,83,91)(H,84,95)(H,85,98)(H,86,92)(H,87,93)/t47-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1

Standard InChI Key:  PKOLDPBJZGEWCE-OYFXMPONSA-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: 1375.86

Molecular Weight (Monoisotopic): 1374.9479

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