ID: ALA412197
PubChem CID: 11607843
Max Phase: Preclinical
Molecular Formula: C60H100N16O20
Molecular Weight: 1365.55
Molecule Type: Protein
Associated Items:
Synonyms: Siydtkgknvle-Nh2 | SIYDTKGKNVLE-NH2|CHEMBL412197
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(N)=O)C(C)C)[C@@H](C)O
Standard InChI: InChI=1S/C60H100N16O20/c1-8-31(6)48(75-51(87)35(63)28-77)59(95)73-40(24-33-15-17-34(79)18-16-33)55(91)71-42(26-46(84)85)57(93)76-49(32(7)78)60(96)69-37(13-9-11-21-61)52(88)66-27-44(81)67-38(14-10-12-22-62)53(89)70-41(25-43(64)80)56(92)74-47(30(4)5)58(94)72-39(23-29(2)3)54(90)68-36(50(65)86)19-20-45(82)83/h15-18,29-32,35-42,47-49,77-79H,8-14,19-28,61-63H2,1-7H3,(H2,64,80)(H2,65,86)(H,66,88)(H,67,81)(H,68,90)(H,69,96)(H,70,89)(H,71,91)(H,72,94)(H,73,95)(H,74,92)(H,75,87)(H,76,93)(H,82,83)(H,84,85)/t31-,32+,35-,36-,37-,38-,39-,40-,41-,42-,47-,48-,49-/m0/s1
Standard InChI Key: PSHYBFCZTXXDPV-AUNJQPPISA-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: 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: 1365.55 | Molecular Weight (Monoisotopic): 1364.7300 | 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):