(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2,4-diamino-4-oxo-butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxo-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxo-butanoyl]amino]-N-[(1S)-1-[[(1S)-2-[[(1S)-5-amino-1-formyl-pentyl]amino]-1-benzyl-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]pentanediamide

ID: ALA5194252

PubChem CID: 168287496

Max Phase: Preclinical

Molecular Formula: C88H114N24O21

Molecular Weight: 1844.03

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: N=C(N)NCCC[C@H](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](Cc1ccc(O)cc1)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(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CCCCN

Standard InChI: InChI=1S/C88H114N24O21/c89-31-9-8-14-52(45-113)101-79(125)63(34-47-12-2-1-3-13-47)105-77(123)60(19-10-32-97-88(95)96)103-78(124)61(29-30-71(91)117)104-83(129)67(40-73(93)119)109-81(127)64(36-49-23-27-54(116)28-24-49)106-82(128)66(38-51-43-99-59-18-7-5-16-56(51)59)108-85(131)69(46-114)111-80(126)62(35-48-21-25-53(115)26-22-48)102-75(121)44-100-76(122)65(37-50-42-98-58-17-6-4-15-55(50)58)107-84(130)68(41-74(94)120)110-86(132)70-20-11-33-112(70)87(133)57(90)39-72(92)118/h1-7,12-13,15-18,21-28,42-43,45,52,57,60-70,98-99,114-116H,8-11,14,19-20,29-41,44,46,89-90H2,(H2,91,117)(H2,92,118)(H2,93,119)(H2,94,120)(H,100,122)(H,101,125)(H,102,121)(H,103,124)(H,104,129)(H,105,123)(H,106,128)(H,107,130)(H,108,131)(H,109,127)(H,110,132)(H,111,126)(H4,95,96,97)/t52-,57-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-/m0/s1

Standard InChI Key: KLQFRHCVYPCZKN-WUFJHLHWSA-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: 1844.03	Molecular Weight (Monoisotopic): 1842.8590	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