ID: ALA3143464
PubChem CID: 90663470
Max Phase: Preclinical
Molecular Formula: C64H51Cl6N7O16
Molecular Weight: 1386.86
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)CC(O)(C(=O)N[C@@H]1Cc2c[nH]c3cc(ccc23)-c2cc3cc(c2O)Oc2ccc(cc2)C[C@@H](C(=O)N[C@@H](C(=O)O)c2ccc(O)cc2)N(C)C(=O)[C@@H](c2cc(Cl)c(O)c(Cl)c2)NC(=O)[C@@H]3NC(=O)[C@@H](c2cc(Cl)c(O)c(Cl)c2)NC1=O)c1cc(Cl)c(O)c(Cl)c1
Standard InChI: InChI=1S/C64H51Cl6N7O16/c1-26(78)24-64(92,34-22-43(69)56(83)44(70)23-34)63(91)72-46-20-33-25-71-45-19-29(7-12-37(33)45)38-14-30-21-48(53(38)80)93-36-10-3-27(4-11-36)13-47(58(85)76-52(62(89)90)28-5-8-35(79)9-6-28)77(2)61(88)51(32-17-41(67)55(82)42(68)18-32)75-60(87)49(30)74-59(86)50(73-57(46)84)31-15-39(65)54(81)40(66)16-31/h3-12,14-19,21-23,25,46-47,49-52,71,79-83,92H,13,20,24H2,1-2H3,(H,72,91)(H,73,84)(H,74,86)(H,75,87)(H,76,85)(H,89,90)/t46-,47+,49-,50-,51-,52-,64?/m1/s1
Standard InChI Key: IRSOEEVRSVUXNR-WPTMJRLPSA-N
Molfile:
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M END| 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: 1386.86 | Molecular Weight (Monoisotopic): 1383.1523 | 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. Hegde VR, Puar MS, Dai P, Patel M, Gullo VP, Chan TM, Silver J, Pramanik BN, Jenh CH.. (2003) Condensed aromatic peptide family of microbial metabolites, inhibitors of CD28-CD80 interactions., 13 (3): [PMID:12565974] [10.1016/s0960-894x(02)00919-8] |
Source(1):