ID: ALA2153732
PubChem CID: 71458507
Max Phase: Preclinical
Molecular Formula: C54H100N16O16
Molecular Weight: 1229.49
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H](N)CCCCN)[C@@H](C)O)[C@@H](C)CC)C(C)C)C(N)=O
Standard InChI: InChI=1S/C54H100N16O16/c1-10-28(5)41(44(59)76)68-45(77)30(7)61-48(80)35(20-14-17-23-57)64-52(84)40(27(3)4)67-51(83)37(26-71)66-53(85)42(29(6)11-2)69-46(78)31(8)62-50(82)36(24-39(74)75)65-54(86)43(32(9)72)70-49(81)34(19-13-16-22-56)63-38(73)25-60-47(79)33(58)18-12-15-21-55/h27-37,40-43,71-72H,10-26,55-58H2,1-9H3,(H2,59,76)(H,60,79)(H,61,80)(H,62,82)(H,63,73)(H,64,84)(H,65,86)(H,66,85)(H,67,83)(H,68,77)(H,69,78)(H,70,81)(H,74,75)/t28-,29-,30-,31-,32+,33-,34-,35-,36-,37-,40-,41-,42-,43-/m0/s1
Standard InChI Key: KKDYREPVHBWZAW-IURZCFSWSA-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: 1229.49 | Molecular Weight (Monoisotopic): 1228.7503 | 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. Gokhale A, Weldeghiorghis TK, Taneja V, Satyanarayanajois SD.. (2011) Conformationally constrained peptides from CD2 to modulate protein-protein interactions between CD2 and CD58., 54 (15): [PMID:21755948] [10.1021/jm200004e] |
Source(1):