(2S,5S,8S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S,44S,50S)-50-amino-5,14,35,38-tetrakis(4-aminobutyl)-8,41-dibenzyl-20-sec-butyl-26-(3-guanidinopropyl)-2,17,23,29,32,44-hexaisobutyl-52-methyl-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49-hexadecaoxo-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48-hexadecaazatripentacontan-1-oic acid

ID: ALA5288505

Chembl Id: CHEMBL5288505

Max Phase: Preclinical

Molecular Formula: C100H174N24O18

Molecular Weight: 2000.64

Names and Identifiers

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

Standard InChI:  InChI=1S/C100H174N24O18/c1-17-65(16)84(98(140)122-77(51-62(10)11)93(135)113-69(37-24-28-42-101)86(128)110-57-83(126)112-79(54-66-33-20-18-21-34-66)95(137)115-72(40-27-31-45-104)90(132)123-81(99(141)142)53-64(14)15)124-97(139)78(52-63(12)13)119-89(131)73(41-32-46-108-100(106)107)117-92(134)75(49-60(6)7)120-94(136)76(50-61(8)9)118-88(130)71(39-26-30-44-103)114-87(129)70(38-25-29-43-102)116-96(138)80(55-67-35-22-19-23-36-67)121-91(133)74(48-59(4)5)111-82(125)56-109-85(127)68(105)47-58(2)3/h18-23,33-36,58-65,68-81,84H,17,24-32,37-57,101-105H2,1-16H3,(H,109,127)(H,110,128)(H,111,125)(H,112,126)(H,113,135)(H,114,129)(H,115,137)(H,116,138)(H,117,134)(H,118,130)(H,119,131)(H,120,136)(H,121,133)(H,122,140)(H,123,132)(H,124,139)(H,141,142)(H4,106,107,108)/t65-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,84-/m0/s1

Standard InChI Key:  ZTRFCJNDILBELZ-AXDPEFILSA-N

Alternative Forms

1. Parent:

   

   ALA5288505

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 2000.64

Molecular Weight (Monoisotopic): 1999.3438

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. Zhang M, Ouyang J, Fu L, Xu C, Ge Y, Sun S, Li X, Lai S, Ke H, Yuan B, Yang K, Yu H, Gao L, Wang Y..  (2022)  Hydrophobicity Determines the Bacterial Killing Rate of α-Helical Antimicrobial Peptides and Influences the Bacterial Resistance Development.,  65  (21.0): [PMID:36283984] [10.1021/acs.jmedchem.2c01238]

Source

Source(1):

• Scientific Literature