(6S,9S,15S,18S,21S)-1-amino-9-(4-aminobutyl)-6-((S)-1-((3S,6S,12S,15S,18S,21S,24S,27S,30S,33S,36S,42R,48S,51S,54S)-6,18-bis((1H-indol-3-yl)methyl)-3,24-bis(2-amino-2-oxoethyl)-27-(3-amino-3-oxopropyl)-1-((S)-1-((S)-2-amino-4-(3-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)thioureido)-4-oxobutanoyl)pyrrolidin-2-yl)-36,54-bis(4-aminobutyl)-33-benzyl-51-((S)-sec-butyl)-12,30,48-tris(3-guanidinopropyl)-21-(4-hydroxybenzyl)-15-(hydroxymethyl)-42-(mercaptomethyl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52-octadecaoxo-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-octadecaazapentapentacontan-55-oyl)pyrrolidine-2-carboxamido)-21-(3-guanidinopropyl)-15-(4-hydroxybenzyl)-18-((R)-1-hydroxyethyl)-1-imino-7,10,13,16,19-pentaoxo-2,8,11,14,17,20-hexaazadocosan-22-oic acid

ID: ALA5197344

PubChem CID: 168285231

Max Phase: Preclinical

Molecular Formula: C169H236N52O41S2

Molecular Weight: 3716.20

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)NC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O

Standard InChI: InChI=1S/C169H236N52O41S2/c1-4-86(2)137(157(254)208-114(33-14-17-59-172)160(257)221-66-24-40-126(221)155(252)207-112(37-21-63-190-166(183)184)144(241)203-107(31-12-15-57-170)139(236)194-82-135(234)201-116(68-89-41-46-94(224)47-42-89)153(250)219-138(87(3)223)158(255)209-115(161(258)259)38-22-64-191-167(185)186)218-147(244)110(35-19-61-188-164(179)180)200-134(233)81-197-142(239)124(85-263)202-136(235)83-195-140(237)108(32-13-16-58-171)204-148(245)117(67-88-25-6-5-7-26-88)210-145(242)111(36-20-62-189-165(181)182)205-146(243)113(55-56-129(174)228)206-151(248)121(76-130(175)229)214-149(246)118(69-90-43-48-95(225)49-44-90)211-150(247)120(71-92-79-193-106-30-11-9-28-99(92)106)213-154(251)123(84-222)216-143(240)109(34-18-60-187-163(177)178)199-133(232)80-196-141(238)119(70-91-78-192-105-29-10-8-27-98(91)105)212-152(249)122(77-131(176)230)215-156(253)125-39-23-65-220(125)159(256)104(173)75-132(231)217-168(264)198-93-45-52-101-100(72-93)162(260)262-169(101)102-53-50-96(226)73-127(102)261-128-74-97(227)51-54-103(128)169/h5-11,25-30,41-54,72-74,78-79,86-87,104,107-126,137-138,192-193,222-227,263H,4,12-24,31-40,55-71,75-77,80-85,170-173H2,1-3H3,(H2,174,228)(H2,175,229)(H2,176,230)(H,194,236)(H,195,237)(H,196,238)(H,197,239)(H,199,232)(H,200,233)(H,201,234)(H,202,235)(H,203,241)(H,204,245)(H,205,243)(H,206,248)(H,207,252)(H,208,254)(H,209,255)(H,210,242)(H,211,247)(H,212,249)(H,213,251)(H,214,246)(H,215,253)(H,216,240)(H,218,244)(H,219,250)(H,258,259)(H4,177,178,187)(H4,179,180,188)(H4,181,182,189)(H4,183,184,190)(H4,185,186,191)(H2,198,217,231,264)/t86-,87+,104-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,137-,138-/m0/s1

Standard InChI Key: JZNPCXDHJOPZRF-LIRXVMHASA-N

Molfile:

 
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M  END

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

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: 3716.20	Molecular Weight (Monoisotopic): 3713.7422	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. Zhou J, Bian X, Kan Z, Cai Z, Jiang Y, Wang Z, Li Y, Shi W, Qian H.. (2022) In Silico Exploration and Biological Evaluation of Bispecific Peptides Derived from Anti-HER2 Antibodies and Peptide-Camptothecin Conjugates for HER2-Positive Breast Cancer., 65 (22.0): [PMID:36351049] [10.1021/acs.jmedchem.2c00968]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source