ID: ALA4748867

Max Phase: Preclinical

Molecular Formula: C71H130N30O18

Molecular Weight: 1692.01

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)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/C71H130N30O18/c1-41(2)30-51(96-59(108)39-89-63(112)46(18-6-11-25-74)94-57(106)37-86-55(104)35-87-61(110)44(16-4-9-23-72)93-53(102)32-77)64(113)90-38-58(107)95-45(17-5-10-24-73)62(111)88-34-54(103)85-36-56(105)92-42(3)60(109)97-47(19-7-12-26-75)65(114)98-49(22-15-29-84-71(80)81)67(116)101-52(31-43-33-82-40-91-43)68(117)99-48(21-14-28-83-70(78)79)66(115)100-50(69(118)119)20-8-13-27-76/h33,40-42,44-52H,4-32,34-39,72-77H2,1-3H3,(H,82,91)(H,85,103)(H,86,104)(H,87,110)(H,88,111)(H,89,112)(H,90,113)(H,92,105)(H,93,102)(H,94,106)(H,95,107)(H,96,108)(H,97,109)(H,98,114)(H,99,117)(H,100,115)(H,101,116)(H,118,119)(H4,78,79,83)(H4,80,81,84)/t42-,44-,45-,46-,47-,48-,49-,50-,51-,52-/m0/s1

Standard InChI Key:  FFIXYWZUQWHCNO-MSIUXIDQSA-N

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

Properties

Molecular Weight: 1692.01

Molecular Weight (Monoisotopic): 1691.0179

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