ID: ALA506798
PubChem CID: 44571080
Max Phase: Preclinical
Molecular Formula: C51H75N11O19
Molecular Weight: 1146.22
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC[C@H](C)[C@@H]1NC(=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)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](N)CCC(=O)NCCCC[C@@H](C(=O)O)NC1=O
Standard InChI: InChI=1S/C51H75N11O19/c1-5-25(3)41-49(78)58-31(20-27-12-14-28(63)15-13-27)44(73)59-34(23-40(70)71)50(79)62-19-9-11-35(62)47(76)54-24-37(65)55-32(21-38(66)67)45(74)57-33(22-39(68)69)46(75)61-42(26(4)6-2)48(77)56-30(51(80)81)10-7-8-18-53-36(64)17-16-29(52)43(72)60-41/h12-15,25-26,29-35,41-42,63H,5-11,16-24,52H2,1-4H3,(H,53,64)(H,54,76)(H,55,65)(H,56,77)(H,57,74)(H,58,78)(H,59,73)(H,60,72)(H,61,75)(H,66,67)(H,68,69)(H,70,71)(H,80,81)/t25-,26-,29-,30-,31-,32-,33-,34-,35-,41-,42-/m0/s1
Standard InChI Key: NYVKKYBROIXDPN-ZGHCNQEKSA-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: 1146.22 | Molecular Weight (Monoisotopic): 1145.5241 | 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):