(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S,44S,47S,50S)-50-amino-5,11,29,35,47-pentakis(4-aminobutyl)-8,32-di-sec-butyl-17,23,41-tris(3-guanidinopropyl)-2,20,44-triisobutyl-26-isopropyl-14,38-dimethyl-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49-hexadecaoxo-51-phenyl-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48-hexadecaazahenpentacontan-1-oic acid

ID: ALA2270644

Chembl Id: CHEMBL2270644

PubChem CID: 25077574

Max Phase: Preclinical

Molecular Formula: C98H181N31O18

Molecular Weight: 2081.72

Molecule Type: Protein

Names and Identifiers

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

Standard InChI:  InChI=1S/C98H181N31O18/c1-15-59(11)77(93(144)122-66(36-21-26-44-100)86(137)126-75(95(146)147)53-57(7)8)128-88(139)67(37-22-27-45-101)116-79(130)61(13)115-83(134)71(41-31-49-112-97(107)108)120-91(142)74(52-56(5)6)125-85(136)72(42-32-50-113-98(109)110)121-92(143)76(58(9)10)127-87(138)69(39-24-29-47-103)123-94(145)78(60(12)16-2)129-89(140)68(38-23-28-46-102)117-80(131)62(14)114-82(133)70(40-30-48-111-96(105)106)119-90(141)73(51-55(3)4)124-84(135)65(35-20-25-43-99)118-81(132)64(104)54-63-33-18-17-19-34-63/h17-19,33-34,55-62,64-78H,15-16,20-32,35-54,99-104H2,1-14H3,(H,114,133)(H,115,134)(H,116,130)(H,117,131)(H,118,132)(H,119,141)(H,120,142)(H,121,143)(H,122,144)(H,123,145)(H,124,135)(H,125,136)(H,126,137)(H,127,138)(H,128,139)(H,129,140)(H,146,147)(H4,105,106,111)(H4,107,108,112)(H4,109,110,113)/t59-,60-,61-,62-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-/m0/s1

Standard InChI Key:  MNXYIZULWUNEHO-HAZBXKOASA-N

Alternative Forms

1. Parent:

   

   ALA2270644

   NH2-Phe-Lys-Leu-Arg-Ala-Lys-Ile-Lys-Val-Arg-Leu-Arg-Ala-Lys-Ile-Lys-Leu-COOH

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 2081.72

Molecular Weight (Monoisotopic): 2080.4201

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. Rajasekaran K, Stromberg KD, Cary JW, Cleveland TE..  (2001)  Broad-spectrum antimicrobial activity in vitro of the synthetic peptide D4E1.,  49  (6): [PMID:11409968] [10.1021/jf010154d]

Source

Source(1):

• Scientific Literature