ID: ALA600870

Max Phase: Preclinical

Molecular Formula: C84H119N29O13

Molecular Weight: 1743.07

Molecule Type: Protein

Representations

Canonical SMILES:  N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCNC(=N)N)C(N)=O

Standard InChI:  InChI=1S/C84H119N29O13/c85-33-11-9-25-60(107-78(123)65(38-46-42-100-55-21-5-1-16-50(46)55)111-76(121)63(29-31-69(88)114)105-72(117)54(87)20-13-35-97-82(91)92)74(119)106-61(26-10-12-34-86)75(120)110-68(41-49-45-103-58-24-8-4-19-53(49)58)81(126)113-67(40-48-44-102-57-23-7-3-18-52(48)57)80(125)109-64(30-32-70(89)115)77(122)112-66(39-47-43-101-56-22-6-2-17-51(47)56)79(124)108-62(28-15-37-99-84(95)96)73(118)104-59(71(90)116)27-14-36-98-83(93)94/h1-8,16-19,21-24,42-45,54,59-68,100-103H,9-15,20,25-41,85-87H2,(H2,88,114)(H2,89,115)(H2,90,116)(H,104,118)(H,105,117)(H,106,119)(H,107,123)(H,108,124)(H,109,125)(H,110,120)(H,111,121)(H,112,122)(H,113,126)(H4,91,92,97)(H4,93,94,98)(H4,95,96,99)/t54-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-/m0/s1

Standard InChI Key:  AMFGVYJINCFHNR-ADQNHEFQSA-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: 1743.07

Molecular Weight (Monoisotopic): 1741.9542

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. Garibotto FM, Garro AD, Masman MF, Rodríguez AM, Luiten PG, Raimondi M, Zacchino SA, Somlai C, Penke B, Enriz RD..  (2010)  New small-size peptides possessing antifungal activity.,  18  (1): [PMID:19959366] [10.1016/j.bmc.2009.11.009]

Source

Source(1):

• Scientific Literature