(S)-N-((6S,15S,18S,21S,24S,27S,30S,36S,39S,42S,45S)-27-((1H-imidazol-5-yl)methyl)-1-amino-6-(2-amino-2-oxoethylcarbamoyl)-42-benzyl-15,24-bis(3-guanidinopropyl)-39-(hydroxymethyl)-1-imino-21-isobutyl-30-isopropyl-18,36-dimethyl-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecaoxo-2,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecaazahexatetracontan-45-yl)-2-(2-((S)-2-amino-3-(1H-indol-3-yl)propanamido)acetamido)-5-guanidinopentanamide

ID: ALA4786844

Chembl Id: CHEMBL4786844

PubChem CID: 162666876

Max Phase: Preclinical

Molecular Formula: C83H132N34O19

Molecular Weight: 1910.19

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)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](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O

Standard InChI:  InChI=1S/C83H132N34O19/c1-42(2)29-57(75(132)108-45(6)68(125)111-54(22-14-26-96-81(88)89)72(129)104-36-62(120)100-37-63(121)109-53(21-13-25-95-80(86)87)71(128)101-35-61(85)119)114-74(131)56(24-16-28-98-83(92)93)112-77(134)59(32-49-34-94-41-105-49)115-79(136)66(43(3)4)117-65(123)39-102-67(124)44(5)106-78(135)60(40-118)116-76(133)58(30-47-17-9-8-10-18-47)113-69(126)46(7)107-73(130)55(23-15-27-97-82(90)91)110-64(122)38-103-70(127)51(84)31-48-33-99-52-20-12-11-19-50(48)52/h8-12,17-20,33-34,41-46,51,53-60,66,99,118H,13-16,21-32,35-40,84H2,1-7H3,(H2,85,119)(H,94,105)(H,100,120)(H,101,128)(H,102,124)(H,103,127)(H,104,129)(H,106,135)(H,107,130)(H,108,132)(H,109,121)(H,110,122)(H,111,125)(H,112,134)(H,113,126)(H,114,131)(H,115,136)(H,116,133)(H,117,123)(H4,86,87,95)(H4,88,89,96)(H4,90,91,97)(H4,92,93,98)/t44-,45-,46-,51-,53-,54-,55-,56-,57-,58-,59-,60-,66-/m0/s1

Standard InChI Key:  YJJSQMDJLSCZBG-OWVMLFFHSA-N

Alternative Forms

1. Parent:

   

   ALA4786844

   ---

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: 1910.19

Molecular Weight (Monoisotopic): 1909.0408

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