ID: ALA4748520

Max Phase: Preclinical

Molecular Formula: C56H99N21O19

Molecular Weight: 1370.54

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](CCCCNC(C)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)O

Standard InChI:  InChI=1S/C56H99N21O19/c1-31(2)21-40(54(94)71-28-47(87)75-38(15-8-11-19-62-34(5)80)51(91)67-22-41(81)64-24-43(83)72-32(3)55(95)96)77-48(88)29-70-52(92)36(13-6-9-17-57)73-44(84)25-65-42(82)23-68-50(90)37(14-7-10-18-61-33(4)79)74-46(86)27-69-53(93)39(16-12-20-63-56(59)60)76-45(85)26-66-49(89)35(58)30-78/h31-32,35-40,78H,6-30,57-58H2,1-5H3,(H,61,79)(H,62,80)(H,64,81)(H,65,82)(H,66,89)(H,67,91)(H,68,90)(H,69,93)(H,70,92)(H,71,94)(H,72,83)(H,73,84)(H,74,86)(H,75,87)(H,76,85)(H,77,88)(H,95,96)(H4,59,60,63)/t32-,35-,36-,37-,38-,39-,40-/m0/s1

Standard InChI Key:  HAMTZDVPNUUCJH-RANQHSTISA-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: 1370.54

Molecular Weight (Monoisotopic): 1369.7426

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