ID: ALA4761046
PubChem CID: 102517069
Max Phase: Preclinical
Molecular Formula: C52H97N21O18
Molecular Weight: 1304.48
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
Standard InChI: InChI=1S/C52H97N21O18/c1-24(55)40(81)65-32(15-11-21-62-52(59)60)45(86)73-39(28(5)77)50(91)69-30(13-7-9-19-54)42(83)68-33(16-17-35(56)78)46(87)72-38(27(4)76)49(90)64-25(2)41(82)66-31(14-10-20-61-51(57)58)43(84)67-29(12-6-8-18-53)44(85)70-34(23-74)47(88)71-37(26(3)75)48(89)63-22-36(79)80/h24-34,37-39,74-77H,6-23,53-55H2,1-5H3,(H2,56,78)(H,63,89)(H,64,90)(H,65,81)(H,66,82)(H,67,84)(H,68,83)(H,69,91)(H,70,85)(H,71,88)(H,72,87)(H,73,86)(H,79,80)(H4,57,58,61)(H4,59,60,62)/t24-,25-,26+,27+,28+,29-,30-,31-,32-,33-,34-,37-,38-,39-/m0/s1
Standard InChI Key: VXBWSUXWQOQVTK-IABFOJPISA-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: 1304.48 | Molecular Weight (Monoisotopic): 1303.7320 | 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: ┄ |
| 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):