ID: ALA4797943

Max Phase: Preclinical

Molecular Formula: C55H101N21O16

Molecular Weight: 1312.54

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C55H101N21O16/c1-32(2)24-40(74-47(84)31-68-51(88)37(17-8-12-22-62-34(4)77)72-45(82)29-65-43(80)27-66-49(86)35(14-5-9-19-56)71-41(78)25-59)52(89)69-30-46(83)73-36(15-6-10-20-57)50(87)67-26-42(79)64-28-44(81)70-33(3)48(85)75-38(16-7-11-21-58)53(90)76-39(54(91)92)18-13-23-63-55(60)61/h32-33,35-40H,5-31,56-59H2,1-4H3,(H,62,77)(H,64,79)(H,65,80)(H,66,86)(H,67,87)(H,68,88)(H,69,89)(H,70,81)(H,71,78)(H,72,82)(H,73,83)(H,74,84)(H,75,85)(H,76,90)(H,91,92)(H4,60,61,63)/t33-,35-,36-,37-,38-,39-,40-/m0/s1

Standard InChI Key:  REONQPVSKMTWKJ-YJXWTMGESA-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: 1312.54

Molecular Weight (Monoisotopic): 1311.7735

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