(2S,5S,8S,11S,14S,17S,26S,32S)-8-((1H-imidazol-5-yl)methyl)-14,26-bis(4-acetamidobutyl)-32-amino-2-(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: ALA4762443

PubChem CID: 162659884

Max Phase: Preclinical

Molecular Formula: C55H98N22O14

Molecular Weight: 1291.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@@H](N)CC(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(C)=O)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/C55H98N22O14/c1-31(2)24-36(57)47(84)68-29-45(82)72-37(14-7-10-20-63-33(4)78)48(85)69-27-43(80)67-28-44(81)71-32(3)46(83)73-38(15-8-11-21-64-34(5)79)49(86)74-40(18-13-23-66-55(60)61)51(88)77-42(25-35-26-62-30-70-35)52(89)75-39(17-12-22-65-54(58)59)50(87)76-41(53(90)91)16-6-9-19-56/h26,30-32,36-42H,6-25,27-29,56-57H2,1-5H3,(H,62,70)(H,63,78)(H,64,79)(H,67,80)(H,68,84)(H,69,85)(H,71,81)(H,72,82)(H,73,83)(H,74,86)(H,75,89)(H,76,87)(H,77,88)(H,90,91)(H4,58,59,65)(H4,60,61,66)/t32-,36-,37-,38-,39-,40-,41-,42-/m0/s1

Standard InChI Key:  ATMJLFWYZBUPSY-MDUNCXBVSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4762443

   ---

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: 1291.53

Molecular Weight (Monoisotopic): 1290.7633

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]

Source

Source(1):

• Scientific Literature