(2S,5S,8S,11S,14S,17S,26S,32S)-8-((1H-imidazol-5-yl)methyl)-14-(4-acetamidobutyl)-32-amino-2,26-bis(4-aminobutyl)-5,11-bis(3-guanidinopropyl)-17,34-dimethyl-4,7,10,13,16,19,22,25,28,31-decaoxo-3,6,9,12,15,18,21,24,27,30-decaazapentatriacontan-1-oic acid

ID: ALA4790258

PubChem CID: 162669872

Max Phase: Preclinical

Molecular Formula: C53H96N22O13

Molecular Weight: 1249.49

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O

Standard InChI: InChI=1S/C53H96N22O13/c1-30(2)23-34(56)45(81)66-28-43(79)70-35(13-5-8-18-54)46(82)67-26-41(77)65-27-42(78)69-31(3)44(80)71-36(14-7-10-20-62-32(4)76)47(83)72-38(17-12-22-64-53(59)60)49(85)75-40(24-33-25-61-29-68-33)50(86)73-37(16-11-21-63-52(57)58)48(84)74-39(51(87)88)15-6-9-19-55/h25,29-31,34-40H,5-24,26-28,54-56H2,1-4H3,(H,61,68)(H,62,76)(H,65,77)(H,66,81)(H,67,82)(H,69,78)(H,70,79)(H,71,80)(H,72,83)(H,73,86)(H,74,84)(H,75,85)(H,87,88)(H4,57,58,63)(H4,59,60,64)/t31-,34-,35-,36-,37-,38-,39-,40-/m0/s1

Standard InChI Key: JZFMNGWAUQDLLH-MLBYUUQRSA-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: 1249.49	Molecular Weight (Monoisotopic): 1248.7527	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. Lloyd JT,McLaughlin K,Lubula MY,Gay JC,Dest A,Gao C,Phillips M,Tonelli M,Cornilescu G,Marunde MR,Evans CM,Boyson SP,Carlson S,Keogh MC,Markley JL,Frietze S,Glass KC. (2020) Structural Insights into the Recognition of Mono- and Diacetylated Histones by the ATAD2B Bromodomain., 63 (21.0): [PMID:33084328] [10.1021/acs.jmedchem.0c01178]

(2S,5S,8S,11S,14S,17S,26S,32S)-8-((1H-imidazol-5-yl)methyl)-14-(4-acetamidobutyl)-32-amino-2,26-bis(4-aminobutyl)-5,11-bis(3-guanidinopropyl)-17,34-dimethyl-4,7,10,13,16,19,22,25,28,31-decaoxo-3,6,9,12,15,18,21,24,27,30-decaazapentatriacontan-1-oic acid

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source