ID: ALA4781561

Max Phase: Preclinical

Molecular Formula: C54H100N22O16

Molecular Weight: 1313.53

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)O

Standard InChI:  InChI=1S/C54H100N22O16/c1-29(51(90)76-25-11-17-38(76)49(88)72-35(16-10-24-65-54(62)63)45(84)71-34(15-5-8-22-57)46(85)73-36(52(91)92)18-19-39(59)79)68-44(83)32(13-3-6-20-55)69-41(81)27-66-40(80)26-67-50(89)42(30(2)78)75-48(87)37(28-77)74-47(86)33(14-4-7-21-56)70-43(82)31(58)12-9-23-64-53(60)61/h29-38,42,77-78H,3-28,55-58H2,1-2H3,(H2,59,79)(H,66,80)(H,67,89)(H,68,83)(H,69,81)(H,70,82)(H,71,84)(H,72,88)(H,73,85)(H,74,86)(H,75,87)(H,91,92)(H4,60,61,64)(H4,62,63,65)/t29-,30+,31-,32-,33-,34-,35-,36-,37-,38-,42-/m0/s1

Standard InChI Key:  UZUJDBCQEHYTIU-PAPQTMEXSA-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: 1313.53

Molecular Weight (Monoisotopic): 1312.7688

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