(S)-2-((2S,5S,8S,11S,14S,17S,20S,26S)-26-amino-14-benzyl-8,11,20-tris(3-guanidinopropyl)-27-(1H-indol-3-yl)-5-isobutyl-2-isopropyl-17-methyl-4,7,10,13,16,19,22,25-octaoxo-3,6,9,12,15,18,21,24-octaazaheptacosanamido)-N-((6S,9S,12S,18S,21S,24S,27S)-1,32-diamino-6-carbamoyl-9,18-bis(3-guanidinopropyl)-1,32-diimino-12,24-diisobutyl-21-methyl-8,11,14,17,20,23,26-heptaoxo-2,7,10,13,16,19,22,25,31-nonaazadotriacontan-27-yl)-5-guanidinopentanamide

ID: ALA4781496

Chembl Id: CHEMBL4781496

PubChem CID: 162664925

Max Phase: Preclinical

Molecular Formula: C101H176N44O18

Molecular Weight: 2294.81

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C101H176N44O18/c1-52(2)44-71(90(160)139-66(31-19-39-123-97(110)111)84(154)135-63(78(103)148)28-16-36-120-94(104)105)134-76(147)51-130-82(152)64(29-17-37-121-95(106)107)136-79(149)56(9)132-89(159)72(45-53(3)4)143-87(157)68(33-21-41-125-99(114)115)138-86(156)70(35-23-43-127-101(118)119)141-93(163)77(55(7)8)145-92(162)73(46-54(5)6)144-88(158)69(34-22-42-126-100(116)117)137-85(155)67(32-20-40-124-98(112)113)140-91(161)74(47-58-24-12-11-13-25-58)142-80(150)57(10)131-83(153)65(30-18-38-122-96(108)109)133-75(146)50-129-81(151)61(102)48-59-49-128-62-27-15-14-26-60(59)62/h11-15,24-27,49,52-57,61,63-74,77,128H,16-23,28-48,50-51,102H2,1-10H3,(H2,103,148)(H,129,151)(H,130,152)(H,131,153)(H,132,159)(H,133,146)(H,134,147)(H,135,154)(H,136,149)(H,137,155)(H,138,156)(H,139,160)(H,140,161)(H,141,163)(H,142,150)(H,143,157)(H,144,158)(H,145,162)(H4,104,105,120)(H4,106,107,121)(H4,108,109,122)(H4,110,111,123)(H4,112,113,124)(H4,114,115,125)(H4,116,117,126)(H4,118,119,127)/t56-,57-,61-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,77-/m0/s1

Standard InChI Key:  WTSLOBMLJLCHBF-KHCRIWKASA-N

Alternative Forms

1. Parent:

   

   ALA4781496

   ---

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: 2294.81

Molecular Weight (Monoisotopic): 2293.4209

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. Ma Z,Yang J,Han J,Gao L,Liu H,Lu Z,Zhao H,Bie X.  (2016)  Insights into the Antimicrobial Activity and Cytotoxicity of Engineered α-Helical Peptide Amphiphiles.,  59  (24.0): [PMID:28002968] [10.1021/acs.jmedchem.6b00922]

Source

Source(1):

• Scientific Literature