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ID: ALA3622473
Max Phase: Preclinical
Molecular Formula: C61H90N2O21
Molecular Weight: 1187.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)N[C@H]1[C@@H](C)O[C@@H](O[C@H]2C/C=C(\C)[C@@H]3C=C[C@@H]4[C@@H](O[C@H]5C[C@@H](O[C@H]6C[C@@H](O)[C@@H](O[C@@H]7C[C@@H](O)[C@@H](OC)[C@H](C)O7)[C@H](C)O6)[C@@H](O)[C@H](C)O5)[C@@H](C)C[C@H](C)[C@H]4[C@]3(C)C(=O)C3=C(O)[C@@]4(C[C@@H](C)C(CO)=C[C@H]4/C=C/2C)OC3=O)C[C@]1(C)[N+](=O)[O-]
Standard InChI: InChI=1S/C61H90N2O21/c1-27-14-17-42(80-47-25-59(10,63(72)73)54(35(9)79-47)62-58(71)75-13)28(2)19-37-20-36(26-64)31(5)24-61(37)56(69)48(57(70)84-61)55(68)60(11)39(27)16-15-38-49(60)29(3)18-30(4)51(38)82-46-23-43(50(67)32(6)76-46)81-44-22-41(66)53(34(8)78-44)83-45-21-40(65)52(74-12)33(7)77-45/h14-16,19-20,29-35,37-47,49-54,64-67,69H,17-18,21-26H2,1-13H3,(H,62,71)/b27-14+,28-19+/t29-,30-,31+,32-,33-,34-,35+,37+,38-,39-,40+,41+,42-,43+,44-,45+,46-,47-,49+,50-,51-,52-,53-,54-,59-,60+,61-/m0/s1
Standard InChI Key: GRVIKFGPGUQNHQ-GGYAFDJOSA-N
Associated Targets(Human)
UMSCC1 87 Activities
UMSCC14A 13 Activities
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Associated Targets(non-human)
MEF 1005 Activities
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Bacillus subtilis 32866 Activities
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Mycobacterium tuberculosis 203094 Activities
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Mycobacterium tuberculosis variant bovis 1746 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 1187.38 | Molecular Weight (Monoisotopic): 1186.6036 | 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. Cruz PG, Fribley AM, Miller JR, Larsen MJ, Schultz PJ, Jacob RT, Tamayo-Castillo G, Kaufman RJ, Sherman DH.. (2015) Novel Lobophorins Inhibit Oral Cancer Cell Growth and Induce Atf4- and Chop-Dependent Cell Death in Murine Fibroblasts., 6 (8): [PMID:26288688] [10.1021/acsmedchemlett.5b00127] |
| 2. Schinke C, Martins T, Queiroz SCN, Melo IS, Reyes FGR.. (2017) Antibacterial Compounds from Marine Bacteria, 2010-2015., 80 (4): [PMID:28362500] [10.1021/acs.jnatprod.6b00235] |
Source
Source(1):