ID: ALA4743832
PubChem CID: 162645277
Max Phase: Preclinical
Molecular Formula: C54H99N21O19
Molecular Weight: 1346.51
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O
Standard InChI: InChI=1S/C54H99N21O19/c1-25(56)42(84)67-34(16-12-22-64-54(60)61)47(89)75-41(29(5)79)52(94)71-32(13-7-9-19-55)44(86)70-35(17-18-37(57)81)48(90)74-40(28(4)78)51(93)66-26(2)43(85)68-33(15-11-21-63-53(58)59)45(87)69-31(14-8-10-20-62-30(6)80)46(88)72-36(24-76)49(91)73-39(27(3)77)50(92)65-23-38(82)83/h25-29,31-36,39-41,76-79H,7-24,55-56H2,1-6H3,(H2,57,81)(H,62,80)(H,65,92)(H,66,93)(H,67,84)(H,68,85)(H,69,87)(H,70,86)(H,71,94)(H,72,88)(H,73,91)(H,74,90)(H,75,89)(H,82,83)(H4,58,59,63)(H4,60,61,64)/t25-,26-,27+,28+,29+,31-,32-,33-,34-,35-,36-,39-,40-,41-/m0/s1
Standard InChI Key: WUBWNJUWGDIIGA-ZIICJBENSA-N
Molfile:
RDKit 2D
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M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 1346.51 | Molecular Weight (Monoisotopic): 1345.7426 | 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: ┄ |
| 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(1):