ID: ALA2252945

Max Phase: Preclinical

Molecular Formula: C77H123N17O12

Molecular Weight: 1478.94

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](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(N)=O

Standard InChI:  InChI=1S/C77H123N17O12/c1-9-49(8)66(77(106)93-63(41-48(6)7)73(102)87-59(29-17-21-37-80)71(100)91-65(43-51-31-33-53(95)34-32-51)76(105)89-61(67(83)96)39-46(2)3)94-72(101)60(30-18-22-38-81)86-69(98)58(28-16-20-36-79)88-75(104)64(42-50-23-11-10-12-24-50)92-74(103)62(40-47(4)5)90-70(99)57(27-15-19-35-78)85-68(97)55(82)44-52-45-84-56-26-14-13-25-54(52)56/h10-14,23-26,31-34,45-49,55,57-66,84,95H,9,15-22,27-30,35-44,78-82H2,1-8H3,(H2,83,96)(H,85,97)(H,86,98)(H,87,102)(H,88,104)(H,89,105)(H,90,99)(H,91,100)(H,92,103)(H,93,106)(H,94,101)/t49-,55-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-/m0/s1

Standard InChI Key:  NFGKJCPSXOPIRL-ZOLVLAFCSA-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: 1478.94

Molecular Weight (Monoisotopic): 1477.9537

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