(2S,8S,17S,23S,29S)-8,17-bis(4-acetamidobutyl)-29-amino-23-(3-guanidinopropyl)-30-hydroxy-2-isobutyl-4,7,10,13,16,19,22,25,28-nonaoxo-3,6,9,12,15,18,21,24,27-nonaazatriacontan-1-oic acid

ID: ALA4792431

Chembl Id: CHEMBL4792431

PubChem CID: 102515550

Max Phase: Preclinical

Molecular Formula: C41H73N15O14

Molecular Weight: 1000.13

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C41H73N15O14/c1-23(2)16-30(40(69)70)56-35(64)21-52-38(67)28(11-6-8-14-46-25(4)59)53-32(61)18-48-31(60)17-50-37(66)27(10-5-7-13-45-24(3)58)54-34(63)20-51-39(68)29(12-9-15-47-41(43)44)55-33(62)19-49-36(65)26(42)22-57/h23,26-30,57H,5-22,42H2,1-4H3,(H,45,58)(H,46,59)(H,48,60)(H,49,65)(H,50,66)(H,51,68)(H,52,67)(H,53,61)(H,54,63)(H,55,62)(H,56,64)(H,69,70)(H4,43,44,47)/t26-,27-,28-,29-,30-/m0/s1

Standard InChI Key:  IERKXCAWBBUKSJ-IIZANFQQSA-N

Alternative Forms

1. Parent:

   

   ALA4792431

   H-Ser-Gly-Arg-Gly-Lys(Ac)-Gly-Gly-Lys(Ac)-Gly-Leu-OH

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: 1000.13

Molecular Weight (Monoisotopic): 999.5461

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