(S)-2-((2S,5S,8S,11S,14S,20S,23S,26S,29S,32S,38S)-11-((1H-imidazol-5-yl)methyl)-38-amino-26-benzyl-8,32-bis(3-guanidinopropyl)-23-(hydroxymethyl)-39-(1H-indol-3-yl)-5-isobutyl-14-isopropyl-2,20,29-trimethyl-4,7,10,13,16,19,22,25,28,31,34,37-dodecaoxo-3,6,9,12,15,18,21,24,27,30,33,36-dodecaazanonatriacontanamido)-N1-(2-(2-((S)-4-amino-1-(2-amino-2-oxoethylamino)-1,4-dioxobutan-2-ylamino)-2-oxoethylamino)-2-oxoethyl)succinamide

ID: ALA4785281

Chembl Id: CHEMBL4785281

PubChem CID: 162665821

Max Phase: Preclinical

Molecular Formula: C79H120N30O21

Molecular Weight: 1826.02

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](CC(N)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O

Standard InChI:  InChI=1S/C79H120N30O21/c1-38(2)23-51(73(126)100-42(7)67(120)105-55(28-58(82)112)70(123)96-32-60(114)92-33-61(115)102-54(27-57(81)111)69(122)93-31-59(83)113)106-72(125)50(20-14-22-90-79(86)87)103-75(128)53(26-45-30-88-37-97-45)107-77(130)64(39(3)4)109-63(117)35-94-65(118)40(5)98-76(129)56(36-110)108-74(127)52(24-43-15-9-8-10-16-43)104-66(119)41(6)99-71(124)49(19-13-21-89-78(84)85)101-62(116)34-95-68(121)47(80)25-44-29-91-48-18-12-11-17-46(44)48/h8-12,15-18,29-30,37-42,47,49-56,64,91,110H,13-14,19-28,31-36,80H2,1-7H3,(H2,81,111)(H2,82,112)(H2,83,113)(H,88,97)(H,92,114)(H,93,122)(H,94,118)(H,95,121)(H,96,123)(H,98,129)(H,99,124)(H,100,126)(H,101,116)(H,102,115)(H,103,128)(H,104,119)(H,105,120)(H,106,125)(H,107,130)(H,108,127)(H,109,117)(H4,84,85,89)(H4,86,87,90)/t40-,41-,42-,47-,49-,50-,51-,52-,53-,54-,55-,56-,64-/m0/s1

Standard InChI Key:  DKUPBOXZYQKULG-USJCZXFSSA-N

Alternative Forms

1. Parent:

   

   ALA4785281

   ---

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: 1826.02

Molecular Weight (Monoisotopic): 1824.9244

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