(2S,5S,12S,22S,23R)-2-((S)-2-((1S,2S)-2-((S)-2-((S)-2-((3S,4R)-4-((3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S)-1-((1S,2S)-2-((S)-2-((S)-2-((1S,2S)-2-((S)-2-acetamido-3-(1H-imidazol-5-yl)propanamido)cyclopentanecarboxamido)-3-carboxypropanamido)propanamido)cyclopentyl)-12-(2-amino-2-oxoethyl)-33-(3-amino-3-oxopropyl)-21,30-bis(4-aminobutyl)-3-benzyl-9-(2-carboxyethyl)-27-(3-guanidinopropyl)-15-(4-hydroxybenzyl)-6,18-bis((R)-1-hydroxyethyl)-24,36-diisobutyl-39,42-dimethyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecaoxo-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaazatritetracontanamido)pyrrolidine-3-carboxamido)-6-aminohexanamido)-3-(4-hydroxyphenyl)propanamido)cyclopentanecarboxamido)-4-amino-4-oxobutanamido)-8,12-bis(4-aminobutyl)-23-hydroxy-5-isobutyl-3,6,10,13,16,20-hexaoxo-4,7,11,14,17,21-hexaazatetracosane-1,22-dicarboxylic acid

ID: ALA4282016

Chembl Id: CHEMBL4282016

PubChem CID: 145979957

Max Phase: Preclinical

Molecular Formula: C165H261N45O47

Molecular Weight: 3627.17

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H]1CNC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCCN)CC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCCC(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O

Standard InChI:  InChI=1S/C165H261N45O47/c1-82(2)65-113(151(243)183-85(7)137(229)182-86(8)139(231)207-124-79-176-78-102(124)143(235)191-107(38-19-24-60-168)147(239)203-116(69-93-45-49-97(215)50-46-93)155(247)189-104-42-28-35-100(104)141(233)198-120(73-126(172)218)157(249)206-123(76-133(227)228)159(251)202-114(66-83(3)4)153(245)186-95(33-17-22-58-166)72-129(221)187-106(37-18-23-59-167)144(236)180-80-130(222)178-64-57-128(220)208-136(90(12)213)164(256)257)200-149(241)111(53-55-125(171)217)194-145(237)108(39-20-25-61-169)192-146(238)110(44-30-63-179-165(174)175)193-154(246)115(67-84(5)6)201-148(240)109(40-21-26-62-170)195-162(254)134(88(10)211)210-161(253)118(70-94-47-51-98(216)52-48-94)204-158(250)121(74-127(173)219)205-150(242)112(54-56-131(223)224)196-163(255)135(89(11)212)209-160(252)117(68-92-31-15-14-16-32-92)197-140(232)99-34-27-41-103(99)188-138(230)87(9)184-152(244)122(75-132(225)226)199-142(234)101-36-29-43-105(101)190-156(248)119(185-91(13)214)71-96-77-177-81-181-96/h14-16,31-32,45-52,77,81-90,95,99-124,134-136,176,211-213,215-216H,17-30,33-44,53-76,78-80,166-170H2,1-13H3,(H2,171,217)(H2,172,218)(H2,173,219)(H,177,181)(H,178,222)(H,180,236)(H,182,229)(H,183,243)(H,184,244)(H,185,214)(H,186,245)(H,187,221)(H,188,230)(H,189,247)(H,190,248)(H,191,235)(H,192,238)(H,193,246)(H,194,237)(H,195,254)(H,196,255)(H,197,232)(H,198,233)(H,199,234)(H,200,241)(H,201,240)(H,202,251)(H,203,239)(H,204,250)(H,205,242)(H,206,249)(H,207,231)(H,208,220)(H,209,252)(H,210,253)(H,223,224)(H,225,226)(H,227,228)(H,256,257)(H4,174,175,179)/t85-,86-,87-,88+,89+,90+,95?,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,134-,135-,136-/m0/s1

Standard InChI Key:  KMQMFGLYVIBYJN-ZSHGJUGYSA-N

Alternative Forms

1. Parent:

   

   ALA4282016

   ---

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: 3627.17

Molecular Weight (Monoisotopic): 3624.9417

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.  (2016)  Peptides comprising non-natural amino acids and methods of making and using the same, 

Source

Source(1):

• Patent Bioactivity Data