ID: ALA4795500

Max Phase: Preclinical

Molecular Formula: C54H97N21O18

Molecular Weight: 1328.50

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C54H97N21O18/c1-30(2)20-38(52(91)69-27-45(84)73-36(14-7-10-18-60-32(4)77)49(88)66-21-39(78)62-23-41(80)70-31(3)53(92)93)75-46(85)28-68-50(89)35(13-6-9-17-56)71-42(81)24-63-40(79)22-65-48(87)34(12-5-8-16-55)72-44(83)26-67-51(90)37(15-11-19-61-54(58)59)74-43(82)25-64-47(86)33(57)29-76/h30-31,33-38,76H,5-29,55-57H2,1-4H3,(H,60,77)(H,62,78)(H,63,79)(H,64,86)(H,65,87)(H,66,88)(H,67,90)(H,68,89)(H,69,91)(H,70,80)(H,71,81)(H,72,83)(H,73,84)(H,74,82)(H,75,85)(H,92,93)(H4,58,59,61)/t31-,33-,34-,35-,36-,37-,38-/m0/s1

Standard InChI Key:  GHNOZRRODVDIOI-FCNDXCBGSA-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: 1328.50

Molecular Weight (Monoisotopic): 1327.7320

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