ID: ALA3098339

Max Phase: Preclinical

Molecular Formula: C106H164N34O18

Molecular Weight: 2202.70

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O

Standard InChI:  InChI=1S/C106H164N34O18/c1-61(2)52-83(100(155)129-74(89(113)144)34-13-18-44-107)138-103(158)86(56-66-59-125-73-33-12-9-30-69(66)73)139-98(153)78(38-17-22-48-111)131-95(150)79(39-23-49-120-104(114)115)133-96(151)80(40-24-50-121-105(116)117)134-97(152)81(41-25-51-122-106(118)119)135-101(156)85(55-65-58-124-72-32-11-8-29-68(65)72)140-102(157)84(54-64-57-123-71-31-10-7-28-67(64)71)137-90(145)62(3)127-92(147)76(36-15-20-46-109)130-94(149)77(37-16-21-47-110)132-99(154)82(42-43-88(142)143)136-93(148)75(35-14-19-45-108)128-87(141)60-126-91(146)70(112)53-63-26-5-4-6-27-63/h4-12,26-33,57-59,61-62,70,74-86,123-125H,13-25,34-56,60,107-112H2,1-3H3,(H2,113,144)(H,126,146)(H,127,147)(H,128,141)(H,129,155)(H,130,149)(H,131,150)(H,132,154)(H,133,151)(H,134,152)(H,135,156)(H,136,148)(H,137,145)(H,138,158)(H,139,153)(H,140,157)(H,142,143)(H4,114,115,120)(H4,116,117,121)(H4,118,119,122)/t62-,70-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-/m0/s1

Standard InChI Key:  YFDPYWWUFPQBGH-FSVNSYHSSA-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: 2202.70

Molecular Weight (Monoisotopic): 2201.2963

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. Faccone D, Veliz O, Corso A, Noguera M, Martínez M, Payes C, Semorile L, Maffía PC..  (2014)  Antimicrobial activity of de novo designed cationic peptides against multi-resistant clinical isolates.,  71  [PMID:24269514] [10.1016/j.ejmech.2013.10.065]

Source

Source(1):

• Scientific Literature