(2S,5S,8S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S,44S,50S)-50-amino-2,5,14,17,35,38-hexakis(4-aminobutyl)-8,41-dibenzyl-20-sec-butyl-26-(3-guanidinopropyl)-23,29,32,44-tetraisobutyl-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: ALA5291311

Chembl Id: CHEMBL5291311

Max Phase: Preclinical

Molecular Formula: C100H176N26O18

Molecular Weight: 2030.67

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](CCCCN)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](CCCCN)C(=O)O

Standard InChI:  InChI=1S/C100H176N26O18/c1-13-65(12)84(98(142)120-73(41-24-30-48-105)88(132)115-69(37-20-26-44-101)86(130)112-59-83(128)114-80(56-66-33-16-14-17-34-66)95(139)117-71(39-22-28-46-103)89(133)121-75(99(143)144)42-25-31-49-106)126-97(141)79(55-64(10)11)123-91(135)74(43-32-50-110-100(108)109)119-93(137)77(53-62(6)7)124-94(138)78(54-63(8)9)122-90(134)72(40-23-29-47-104)116-87(131)70(38-21-27-45-102)118-96(140)81(57-67-35-18-15-19-36-67)125-92(136)76(52-61(4)5)113-82(127)58-111-85(129)68(107)51-60(2)3/h14-19,33-36,60-65,68-81,84H,13,20-32,37-59,101-107H2,1-12H3,(H,111,129)(H,112,130)(H,113,127)(H,114,128)(H,115,132)(H,116,131)(H,117,139)(H,118,140)(H,119,137)(H,120,142)(H,121,133)(H,122,134)(H,123,135)(H,124,138)(H,125,136)(H,126,141)(H,143,144)(H4,108,109,110)/t65-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,84-/m0/s1

Standard InChI Key:  VGIGVFDFUUAKGU-AXDPEFILSA-N

Alternative Forms

1. Parent:

   

   ALA5291311

   ---

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: 2030.67

Molecular Weight (Monoisotopic): 2029.3656

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