ID: ALA448811
Chembl Id: CHEMBL448811
PubChem CID: 44584234
Max Phase: Preclinical
Molecular Formula: C68H95BrN17NaO17S
Molecular Weight: 1535.59
Molecule Type: Small molecule
Associated Items:
Synonyms: Halicylindramide E | Halicylindramide E|CHEMBL448811
Canonical SMILES: CC(C)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)[C@@H](C)NC=O)C(=O)N[C@H](C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](CS(=O)(=O)[O-])C(=O)N[C@H](C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(N)=O)[C@@H](C)O)C(C)(C)C.[Na+]
Standard InChI: InChI=1S/C68H96BrN17O17S.Na/c1-36(2)53(82-62(96)51-21-15-29-86(51)65(99)48(80-57(91)37(3)76-35-87)31-40-22-24-42(69)25-23-40)63(97)84-55(68(5,6)7)64(98)79-47(32-41-33-75-44-19-13-12-18-43(41)44)59(93)77-45(20-14-28-74-67(72)73)58(92)81-49(34-104(101,102)103)60(94)83-54(38(4)88)66(100)85(8)50(26-27-52(70)89)61(95)78-46(56(71)90)30-39-16-10-9-11-17-39;/h9-13,16-19,22-25,33,35-38,45-51,53-55,75,88H,14-15,20-21,26-32,34H2,1-8H3,(H2,70,89)(H2,71,90)(H,76,87)(H,77,93)(H,78,95)(H,79,98)(H,80,91)(H,81,92)(H,82,96)(H,83,94)(H,84,97)(H4,72,73,74)(H,101,102,103);/q;+1/p-1/t37-,38-,45+,46-,47-,48+,49-,50+,51+,53-,54+,55-;/m1./s1
Standard InChI Key: XGLTWRNTKVWUQL-LNBFUSFRSA-M
| 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: 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 |
| 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: 1535.59 | Molecular Weight (Monoisotopic): 1533.6074 | 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. Li H, Matsunaga S, Fusetani N.. (1996) Halicylindramides D and E, antifungal peptides from the marine sponge Halichondria cylindrata., 59 (2): [PMID:8991950] [10.1021/np9600309] |
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