(6S,9S,12S,21S,24S,27S,30S,33S,36S)-1-amino-6-((S)-1-((S)-2-((S)-2-amino-4-methylpentanamido)-4-methylpentanoyl)pyrrolidine-2-carboxamido)-27-benzyl-15-tert-butyl-33-((R)-1-hydroxyethyl)-21,24-bis(hydroxymethyl)-1-imino-9,30,36-triisopropyl-12-methyl-7,10,13,16,19,22,25,28,31,34-decaoxo-2,8,11,14,17,20,23,26,29,32,35-undecaazaheptatriacontan-37-oic acid

ID: ALA3086654

PubChem CID: 76324426

Max Phase: Preclinical

Molecular Formula: C68H115N17O18

Molecular Weight: 1458.77

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NC(C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)C(C)C)C(C)(C)C)C(C)C

Standard InChI: InChI=1S/C68H115N17O18/c1-33(2)27-41(69)55(91)78-44(28-34(3)4)65(101)85-26-20-24-47(85)60(96)76-42(23-19-25-72-67(70)71)56(92)80-49(35(5)6)61(97)74-38(11)54(90)84-53(68(13,14)15)64(100)73-30-48(89)75-45(31-86)58(94)79-46(32-87)59(95)77-43(29-40-21-17-16-18-22-40)57(93)81-50(36(7)8)62(98)83-52(39(12)88)63(99)82-51(37(9)10)66(102)103/h16-18,21-22,33-39,41-47,49-53,86-88H,19-20,23-32,69H2,1-15H3,(H,73,100)(H,74,97)(H,75,89)(H,76,96)(H,77,95)(H,78,91)(H,79,94)(H,80,92)(H,81,93)(H,82,99)(H,83,98)(H,84,90)(H,102,103)(H4,70,71,72)/t38-,39+,41-,42-,43-,44-,45-,46-,47-,49-,50-,51-,52-,53?/m0/s1

Standard InChI Key: VVPJXRAJAVTBDD-KAFGYURHSA-N

Molfile:

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M  END

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

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: 1458.77	Molecular Weight (Monoisotopic): 1457.8606	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. Heard KR, Wu W, Li Y, Zhao P, Woznica I, Lai JH, Beinborn M, Sanford DG, Dimare MT, Chiluwal AK, Peters DE, Whicher D, Sudmeier JL, Bachovchin WW.. (2013) A general method for making peptide therapeutics resistant to serine protease degradation: application to dipeptidyl peptidase IV substrates., 56 (21): [PMID:24044354] [10.1021/jm400423p]

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source