(2S)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-5-guanidinopentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-5-guanidinopentanoyl]amino]-5-guanidinopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-N-[(1S)-1-[[(1S)-5-amino-1-[[(1S)-5-amino-1-carbamoylpentyl]carbamoyl]pentyl]carbamoyl]-3-methylbutyl]butanediamide

ID: ALA4454959

Chembl Id: CHEMBL4454959

PubChem CID: 155523623

Max Phase: Preclinical

Molecular Formula: C111H189N35O22

Molecular Weight: 2365.96

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O

Standard InChI:  InChI=1S/C111H189N35O22/c1-10-64(7)88(144-92(152)71(117)57-69-43-45-70(148)46-44-69)106(166)136-78(41-29-53-128-110(123)124)94(154)131-75(38-21-26-50-115)98(158)145-89(65(8)11-2)107(167)137-79(42-30-54-129-111(125)126)95(155)132-77(40-28-52-127-109(121)122)97(157)139-83(59-68-33-16-13-17-34-68)103(163)140-82(58-67-31-14-12-15-32-67)102(162)135-76(39-22-27-51-116)99(159)146-90(66(9)147)108(168)143-81(56-63(5)6)101(161)142-84(60-86(118)149)104(164)134-74(37-20-25-49-114)96(156)141-85(61-87(119)150)105(165)138-80(55-62(3)4)100(160)133-73(36-19-24-48-113)93(153)130-72(91(120)151)35-18-23-47-112/h12-17,31-34,43-46,62-66,71-85,88-90,147-148H,10-11,18-30,35-42,47-61,112-117H2,1-9H3,(H2,118,149)(H2,119,150)(H2,120,151)(H,130,153)(H,131,154)(H,132,155)(H,133,160)(H,134,164)(H,135,162)(H,136,166)(H,137,167)(H,138,165)(H,139,157)(H,140,163)(H,141,156)(H,142,161)(H,143,168)(H,144,152)(H,145,158)(H,146,159)(H4,121,122,127)(H4,123,124,128)(H4,125,126,129)/t64-,65-,66+,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,88-,89-,90-/m0/s1

Standard InChI Key:  ULNLYRBGGMGAJU-KZRLMKROSA-N

Alternative Forms

1. Parent:

   

   ALA4454959

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 2365.96

Molecular Weight (Monoisotopic): 2364.4746

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. Li C, Zhu C, Ren B, Yin X, Shim SH, Gao Y, Zhu J, Zhao P, Liu C, Yu R, Xia X, Zhang L..  (2019)  Two optimized antimicrobial peptides with therapeutic potential for clinical antibiotic-resistant Staphylococcus aureus.,  183  [PMID:31520928] [10.1016/j.ejmech.2019.111686]

Source

Source(1):

• Scientific Literature