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ID: ALA4635096
Max Phase: Preclinical
Molecular Formula: C71H87BrN11O16S+
Molecular Weight: 1462.51
Molecule Type: Unknown
Associated Items:
ID: ALA4635096
Max Phase: Preclinical
Molecular Formula: C71H87BrN11O16S+
Molecular Weight: 1462.51
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(N)=O)C1CCCC1
Standard InChI: InChI=1S/C71H86BrN11O16S/c1-5-51(76-67(94)55(35-40-15-7-6-8-16-40)80-63(90)42-21-23-43(72)24-22-42)64(91)82-61(41-17-9-10-18-41)69(96)79-53(20-12-14-34-83(2,3)4)65(92)81-56(39-84)68(95)78-54(31-32-59(87)88)66(93)77-52(62(73)89)19-11-13-33-74-71(100)75-44-25-28-47(50(36-44)70(97)98)60-48-29-26-45(85)37-57(48)99-58-38-46(86)27-30-49(58)60/h6-8,15-16,21-30,36-38,41,51-56,61,84H,5,9-14,17-20,31-35,39H2,1-4H3,(H13-,73,74,75,76,77,78,79,80,81,82,85,86,87,88,89,90,91,92,93,94,95,96,97,98,100)/p+1/t51-,52-,53-,54-,55-,56-,61-/m0/s1
Standard InChI Key: XSHXVWHTZPAYJC-TYYHSMTLSA-O
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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 |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 1462.51 | Molecular Weight (Monoisotopic): 1460.5231 | 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. Milosevich N, McFarlane J, Gignac MC, Li J, Brown TM, Wilson CR, Devorkin L, Croft CS, Hof R, Paci I, Lum JJ, Hof F.. (2020) Pan-specific and partially selective dye-labeled peptidic inhibitors of the polycomb paralog proteins., 28 (1): [PMID:31753799] [10.1016/j.bmc.2019.115176] |
Source(1):