ID: ALA2208229
PubChem CID: 71461528
Max Phase: Preclinical
Molecular Formula: C71H119N19O21
Molecular Weight: 1574.85
Molecule Type: Small molecule
Associated Items:
Synonyms: Rel-Neamphamide B | Rel-Neamphamide B|CHEMBL2208229
Canonical SMILES: CO[C@H](c1ccc(O)cc1)[C@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](NC(=O)C(NC(=O)[C@H](O)[C@H](O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)[C@H](O)[C@H](C)CC(C)C)C(C)C(C)C(N)=O)[C@@H](C)OC(=O)[C@@H]2CCCCN2C1=O
Standard InChI: InChI=1S/C71H119N19O21/c1-32(2)29-34(5)54(95)37(8)59(99)83-44(31-49(73)94)61(101)81-42(17-15-26-79-70(75)76)55(96)56(97)66(106)85-50(35(6)36(7)58(74)98)63(103)87-52-39(10)111-69(109)47-19-13-14-28-90(47)68(108)53(57(110-12)40-20-22-41(92)23-21-40)88-62(102)46(24-25-48(72)93)89(11)67(107)45(30-33(3)4)84-60(100)43(18-16-27-80-71(77)78)82-64(104)51(38(9)91)86-65(52)105/h20-23,32-39,42-47,50-57,91-92,95-97H,13-19,24-31H2,1-12H3,(H2,72,93)(H2,73,94)(H2,74,98)(H,81,101)(H,82,104)(H,83,99)(H,84,100)(H,85,106)(H,86,105)(H,87,103)(H,88,102)(H4,75,76,79)(H4,77,78,80)/t34-,35?,36?,37-,38+,39-,42+,43-,44+,45+,46+,47+,50?,51-,52-,53-,54-,55-,56-,57-/m1/s1
Standard InChI Key: CTBZWDZNRDQPPS-SZKMIYDASA-N
Molfile:
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M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: Yes | 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 |
| 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: 1574.85 | Molecular Weight (Monoisotopic): 1573.8828 | 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. Tran TD, Pham NB, Fechner G, Zencak D, Vu HT, Hooper JN, Quinn RJ.. (2012) Cytotoxic cyclic depsipeptides from the Australian marine sponge Neamphius huxleyi., 75 (12): [PMID:23215348] [10.1021/np3006474] |
Source(1):