ID: ALA505810
Chembl Id: CHEMBL505810
PubChem CID: 44584233
Max Phase: Preclinical
Molecular Formula: C73H99BrN19NaO20S
Molecular Weight: 1675.69
Molecule Type: Small molecule
Associated Items:
Synonyms: Halicylindramide D | CHEMBL505810
Canonical SMILES: CC(C)[C@H](NC(=O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)[C@@H](C)NC=O)C(C)C)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]1C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2ccccc2)C(=O)NCC(=O)N[C@H](CC(N)=O)C(=O)O[C@@H]1C.[Na+]
Standard InChI: InChI=1S/C73H100BrN19O20S.Na/c1-37(2)58(90-69(106)59(38(3)4)89-67(104)54-20-14-28-93(54)70(107)50(87-61(98)39(5)82-36-94)30-42-21-23-44(74)24-22-42)68(105)86-49(31-43-33-80-46-18-12-11-17-45(43)46)64(101)84-47(19-13-27-79-73(77)78)63(100)88-52(35-114(110,111)112)65(102)91-60-40(6)113-72(109)51(32-56(76)96)83-57(97)34-81-62(99)48(29-41-15-9-8-10-16-41)85-66(103)53(25-26-55(75)95)92(7)71(60)108;/h8-12,15-18,21-24,33,36-40,47-54,58-60,80H,13-14,19-20,25-32,34-35H2,1-7H3,(H2,75,95)(H2,76,96)(H,81,99)(H,82,94)(H,83,97)(H,84,101)(H,85,103)(H,86,105)(H,87,98)(H,88,100)(H,89,104)(H,90,106)(H,91,102)(H4,77,78,79)(H,110,111,112);/q;+1/p-1/t39-,40-,47+,48-,49-,50+,51-,52-,53+,54+,58+,59-,60+;/m1./s1
Standard InChI Key: DLVCOIJZGXYSFO-SDMBIZSWSA-M
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 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: 1675.69 | Molecular Weight (Monoisotopic): 1673.6296 | 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] |
Source(1):
