ID: ALA4794843

Max Phase: Preclinical

Molecular Formula: C107H191N43O30

Molecular Weight: 2559.98

Molecule Type: Unknown

Representations

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)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)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)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C

Standard InChI:  InChI=1S/C107H191N43O30/c1-57(2)42-74(141-85(161)54-133-92(168)66(25-11-16-34-109)137-81(157)50-128-79(155)48-131-91(167)67(27-13-18-36-121-61(8)152)139-83(159)52-132-93(169)68(29-20-38-123-104(112)113)140-82(158)51-129-89(165)64(111)55-151)94(170)134-53-84(160)138-65(24-10-15-33-108)90(166)130-47-78(154)127-49-80(156)136-60(7)88(164)142-69(28-14-19-37-122-62(9)153)95(171)144-72(31-22-40-125-106(116)117)97(173)147-76(44-63-46-120-56-135-63)101(177)146-71(30-21-39-124-105(114)115)96(172)143-70(26-12-17-35-110)99(175)150-87(59(5)6)102(178)148-75(43-58(3)4)100(176)145-73(32-23-41-126-107(118)119)98(174)149-77(103(179)180)45-86(162)163/h46,56-60,64-77,87,151H,10-45,47-55,108-111H2,1-9H3,(H,120,135)(H,121,152)(H,122,153)(H,127,154)(H,128,155)(H,129,165)(H,130,166)(H,131,167)(H,132,169)(H,133,168)(H,134,170)(H,136,156)(H,137,157)(H,138,160)(H,139,159)(H,140,158)(H,141,161)(H,142,164)(H,143,172)(H,144,171)(H,145,176)(H,146,177)(H,147,173)(H,148,178)(H,149,174)(H,150,175)(H,162,163)(H,179,180)(H4,112,113,123)(H4,114,115,124)(H4,116,117,125)(H4,118,119,126)/t60-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,87-/m0/s1

Standard InChI Key:  WAWUFNNKQWAAKM-MDAYSTJASA-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: 2559.98

Molecular Weight (Monoisotopic): 2558.4742

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