(5S,14S,17S,20S,23S,26S,29S,35S,38S,41S,44S,47S)-26-((1H-imidazol-5-yl)methyl)-1-amino-5,14-bis(2-amino-2-oxoethyl)-47-(2-((S)-2-amino-3-(1H-indol-3-yl)propanamido)acetamido)-41-benzyl-23-(3-guanidinopropyl)-38-(hydroxymethyl)-20-isobutyl-29-isopropyl-17,35,44-trimethyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-hexadecaoxo-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-pentadecaazapentacontan-50-oic acid

ID: ALA4787098

Chembl Id: CHEMBL4787098

PubChem CID: 162667824

Max Phase: Preclinical

Molecular Formula: C78H115N27O23

Molecular Weight: 1798.94

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](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O

Standard InChI:  InChI=1S/C78H115N27O23/c1-37(2)22-50(73(124)96-41(7)67(118)101-54(27-57(81)108)70(121)92-31-59(110)88-32-60(111)98-53(26-56(80)107)69(120)89-30-58(82)109)102-72(123)48(18-13-21-86-78(83)84)99-75(126)52(25-44-29-85-36-93-44)103-77(128)64(38(3)4)105-62(113)34-90-65(116)39(5)94-76(127)55(35-106)104-74(125)51(23-42-14-9-8-10-15-42)100-66(117)40(6)95-71(122)49(19-20-63(114)115)97-61(112)33-91-68(119)46(79)24-43-28-87-47-17-12-11-16-45(43)47/h8-12,14-17,28-29,36-41,46,48-55,64,87,106H,13,18-27,30-35,79H2,1-7H3,(H2,80,107)(H2,81,108)(H2,82,109)(H,85,93)(H,88,110)(H,89,120)(H,90,116)(H,91,119)(H,92,121)(H,94,127)(H,95,122)(H,96,124)(H,97,112)(H,98,111)(H,99,126)(H,100,117)(H,101,118)(H,102,123)(H,103,128)(H,104,125)(H,105,113)(H,114,115)(H4,83,84,86)/t39-,40-,41-,46-,48-,49-,50-,51-,52-,53-,54-,55-,64-/m0/s1

Standard InChI Key:  CBXXAUJQBMZQKC-CJICSKGOSA-N

Alternative Forms

1. Parent:

   

   ALA4787098

   ---

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: 1798.94

Molecular Weight (Monoisotopic): 1797.8659

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