ID: ALA525212
PubChem CID: 44571077
Max Phase: Preclinical
Molecular Formula: C57H87N13O21S2
Molecular Weight: 1354.53
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](N)C(C)(C)SSC[C@@H](C(=O)O)NC(=O)[C@@H](CCCCN)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
Standard InChI: InChI=1S/C57H87N13O21S2/c1-7-27(3)43-52(86)62-31(12-9-10-18-58)46(80)67-37(56(90)91)26-92-93-57(5,6)45(59)54(88)66-36(25-71)50(84)69-44(28(4)8-2)53(87)64-32(20-29-14-16-30(72)17-15-29)47(81)65-35(23-42(78)79)55(89)70-19-11-13-38(70)51(85)60-24-39(73)61-33(21-40(74)75)48(82)63-34(22-41(76)77)49(83)68-43/h14-17,27-28,31-38,43-45,71-72H,7-13,18-26,58-59H2,1-6H3,(H,60,85)(H,61,73)(H,62,86)(H,63,82)(H,64,87)(H,65,81)(H,66,88)(H,67,80)(H,68,83)(H,69,84)(H,74,75)(H,76,77)(H,78,79)(H,90,91)/t27-,28-,31+,32-,33-,34-,35-,36-,37-,38-,43-,44-,45+/m0/s1
Standard InChI Key: JJYUDRZFACUWIS-JUICIGDKSA-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 |
|---|
| 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: 1354.53 | Molecular Weight (Monoisotopic): 1353.5581 | 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. Giddu S, Subramanian V, Yoon HS, Satyanarayanajois SD.. (2009) Design of beta-hairpin peptides for modulation of cell adhesion by beta-turn constraint., 52 (3): [PMID:19123855] [10.1021/jm8008212] |
Source(1):