ID: ALA4781561
PubChem CID: 162664298
Max Phase: Preclinical
Molecular Formula: C54H100N22O16
Molecular Weight: 1313.53
Molecule Type: Unknown
Associated Items:
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
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: 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: ┄ |
| 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):