(2S,11S,17S,23S)-11,23-bis(4-acetamidobutyl)-29-amino-17-isobutyl-2-methyl-4,7,10,13,16,19,22,25,28-nonaoxo-3,6,9,12,15,18,21,24,27-nonaazanonacosan-1-oic acid

ID: ALA4757518

PubChem CID: 162657118

Max Phase: Preclinical

Molecular Formula: C37H64N12O13

Molecular Weight: 884.99

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C37H64N12O13/c1-21(2)14-27(49-33(57)20-44-35(59)26(11-7-9-13-40-24(5)51)47-31(55)18-41-28(52)15-38)36(60)45-19-32(56)48-25(10-6-8-12-39-23(4)50)34(58)43-16-29(53)42-17-30(54)46-22(3)37(61)62/h21-22,25-27H,6-20,38H2,1-5H3,(H,39,50)(H,40,51)(H,41,52)(H,42,53)(H,43,58)(H,44,59)(H,45,60)(H,46,54)(H,47,55)(H,48,56)(H,49,57)(H,61,62)/t22-,25-,26-,27-/m0/s1

Standard InChI Key:  OPMYELSGWPAEBC-OXCFDMGDSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4757518

   ---

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: 884.99

Molecular Weight (Monoisotopic): 884.4716

AlogP: -5.77

#Rotatable Bonds: 31

Polar Surface Area: 383.42

Molecular Species: ACID

HBA: 13

HBD: 13

#RO5 Violations: 3

HBA (Lipinski): 25

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.69

CX Basic pKa: 7.84

CX LogP: -10.46

CX LogD: -10.58

Aromatic Rings: ┄

Heavy Atoms: 62

QED Weighted: 0.03

Np Likeness Score: -0.20

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