(2S,5S,8R,14S,17S,20S,29S)-29-((S)-2-((S)-2-((S)-1-((S)-2-((S)-2-amino-3-phenylpropanamido)-3-methylbutanoyl)pyrrolidine-2-carboxamido)-3-(1H-indol-3-yl)propanamido)-3-phenylpropanamido)-2-(4-aminobutyl)-5-benzyl-17-sec-butyl-14-(3-guanidinopropyl)-8-isobutyl-3,6,9,12,15,18,23,30-octaoxo-1,4,7,10,13,16,19,24-octaazacyclotriacontane-20-carboxamide

ID: ALA5271094

Chembl Id: CHEMBL5271094

Max Phase: Preclinical

Molecular Formula: C85H122N20O14

Molecular Weight: 1648.04

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)C(C)C)CCCCNC(=O)CC[C@@H](C(N)=O)NC1=O

Standard InChI:  InChI=1S/C85H122N20O14/c1-7-52(6)72-83(118)96-60(73(88)108)37-38-69(106)91-40-22-20-34-63(76(111)97-62(33-19-21-39-86)77(112)100-66(46-55-29-15-10-16-30-55)80(115)99-64(43-50(2)3)75(110)94-49-70(107)95-61(78(113)104-72)35-23-41-92-85(89)90)98-79(114)65(45-54-27-13-9-14-28-54)101-81(116)67(47-56-48-93-59-32-18-17-31-57(56)59)102-82(117)68-36-24-42-105(68)84(119)71(51(4)5)103-74(109)58(87)44-53-25-11-8-12-26-53/h8-18,25-32,48,50-52,58,60-68,71-72,93H,7,19-24,33-47,49,86-87H2,1-6H3,(H2,88,108)(H,91,106)(H,94,110)(H,95,107)(H,96,118)(H,97,111)(H,98,114)(H,99,115)(H,100,112)(H,101,116)(H,102,117)(H,103,109)(H,104,113)(H4,89,90,92)/t52-,58-,60-,61-,62-,63-,64+,65-,66-,67-,68-,71-,72-/m0/s1

Standard InChI Key:  HKMPNFRBISFDCZ-KTLLYFQDSA-N

Alternative Forms

1. Parent:

   

   ALA5271094

   ---

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: 1648.04

Molecular Weight (Monoisotopic): 1646.9449

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. Bellavita R, Casciaro B, Di Maro S, Brancaccio D, Carotenuto A, Falanga A, Cappiello F, Buommino E, Galdiero S, Novellino E, Grossmann TN, Mangoni ML, Merlino F, Grieco P..  (2021)  First-in-Class Cyclic Temporin L Analogue: Design, Synthesis, and Antimicrobial Assessment.,  64  (15.0): [PMID:34296619] [10.1021/acs.jmedchem.1c01033]

Source

Source(1):

• Scientific Literature