ID: ALA412929
PubChem CID: 44403768
Max Phase: Preclinical
Molecular Formula: C64H98N18O19S2
Molecular Weight: 1487.73
Molecule Type: Protein
Associated Items:
Canonical SMILES: C[C@H]1NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O
Standard InChI: InChI=1S/C64H98N18O19S2/c1-34-52(89)73-42(21-24-48(68)84)58(95)79-45(30-36-14-5-3-6-15-36)60(97)76-41(20-13-29-71-64(69)70)56(93)74-39(18-9-11-27-65)54(91)77-43(22-25-49(85)86)57(94)75-40(19-10-12-28-66)55(92)78-44(23-26-50(87)88)59(96)82-51(35(2)83)62(99)80-46(31-37-16-7-4-8-17-37)61(98)81-47(63(100)101)33-103-102-32-38(67)53(90)72-34/h3-8,14-17,34-35,38-47,51,83H,9-13,18-33,65-67H2,1-2H3,(H2,68,84)(H,72,90)(H,73,89)(H,74,93)(H,75,94)(H,76,97)(H,77,91)(H,78,92)(H,79,95)(H,80,99)(H,81,98)(H,82,96)(H,85,86)(H,87,88)(H,100,101)(H4,69,70,71)/t34-,35-,38-,39-,40-,41+,42+,43+,44+,45-,46+,47+,51-/m1/s1
Standard InChI Key: IYWWTDYPQATACO-BDUUBTEFSA-N
Molfile:
RDKit 2D
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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: Protein | 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: 1487.73 | Molecular Weight (Monoisotopic): 1486.6697 | 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. Liu J, Ying J, Chow VT, Hruby VJ, Satyanarayanajois SD.. (2005) Structure-activity studies of peptides from the "hot-spot" region of human CD2 protein: development of peptides for immunomodulation., 48 (20): [PMID:16190751] [10.1021/jm0503547] |
Source(1):