(2S,5S,8S,11S,20S,23S,29S,35S)-23-(4-acetamidobutyl)-35-amino-20-(3-amino-3-oxopropyl)-11-(4-aminobutyl)-5,29-bis(3-guanidinopropyl)-36-hydroxy-2,8-dimethyl-4,7,10,13,16,19,22,25,28,31,34-undecaoxo-3,6,9,12,15,18,21,24,27,30,33-undecaazahexatriacontan-1-oic acid

ID: ALA4751427

PubChem CID: 162651376

Max Phase: Preclinical

Molecular Formula: C48H87N21O16

Molecular Weight: 1214.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)O

Standard InChI:  InChI=1S/C48H87N21O16/c1-25(39(77)68-32(13-9-19-58-48(54)55)44(82)64-26(2)46(84)85)63-43(81)30(10-4-6-16-49)66-36(74)21-59-35(73)20-61-42(80)33(14-15-34(51)72)69-45(83)31(11-5-7-17-56-27(3)71)67-38(76)23-62-41(79)29(12-8-18-57-47(52)53)65-37(75)22-60-40(78)28(50)24-70/h25-26,28-33,70H,4-24,49-50H2,1-3H3,(H2,51,72)(H,56,71)(H,59,73)(H,60,78)(H,61,80)(H,62,79)(H,63,81)(H,64,82)(H,65,75)(H,66,74)(H,67,76)(H,68,77)(H,69,83)(H,84,85)(H4,52,53,57)(H4,54,55,58)/t25-,26-,28-,29-,30-,31-,32-,33-/m0/s1

Standard InChI Key:  FSFGUIPLHFBYIB-FYIPUUIRSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4751427

   ---

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: 1214.35

Molecular Weight (Monoisotopic): 1213.6640

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