ID: ALA4790258

Max Phase: Preclinical

Molecular Formula: C53H96N22O13

Molecular Weight: 1249.49

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H](N)CC(C)C)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/C53H96N22O13/c1-30(2)23-34(56)45(81)66-28-43(79)70-35(13-5-8-18-54)46(82)67-26-41(77)65-27-42(78)69-31(3)44(80)71-36(14-7-10-20-62-32(4)76)47(83)72-38(17-12-22-64-53(59)60)49(85)75-40(24-33-25-61-29-68-33)50(86)73-37(16-11-21-63-52(57)58)48(84)74-39(51(87)88)15-6-9-19-55/h25,29-31,34-40H,5-24,26-28,54-56H2,1-4H3,(H,61,68)(H,62,76)(H,65,77)(H,66,81)(H,67,82)(H,69,78)(H,70,79)(H,71,80)(H,72,83)(H,73,86)(H,74,84)(H,75,85)(H,87,88)(H4,57,58,63)(H4,59,60,64)/t31-,34-,35-,36-,37-,38-,39-,40-/m0/s1

Standard InChI Key:  JZFMNGWAUQDLLH-MLBYUUQRSA-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: 1249.49

Molecular Weight (Monoisotopic): 1248.7527

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