ID: ALA1160115
PubChem CID: 44291819
Max Phase: Preclinical
Molecular Formula: C62H88N12O27S
Molecular Weight: 1465.51
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O
Standard InChI: InChI=1S/C62H88N12O27S/c1-6-31(4)51(74-57(91)40(20-25-49(82)83)68-55(89)38(18-23-47(78)79)69-59(93)43(27-33-10-8-7-9-11-33)71-53(87)36(63)29-50(84)85)61(95)65-32(5)52(86)66-37(17-22-46(76)77)54(88)67-39(19-24-48(80)81)56(90)73-44(28-34-12-14-35(15-13-34)101-102(98,99)100)60(94)72-42(26-30(2)3)58(92)70-41(62(96)97)16-21-45(64)75/h7-15,30-32,36-44,51H,6,16-29,63H2,1-5H3,(H2,64,75)(H,65,95)(H,66,86)(H,67,88)(H,68,89)(H,69,93)(H,70,92)(H,71,87)(H,72,94)(H,73,90)(H,74,91)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,96,97)(H,98,99,100)/t31-,32-,36-,37-,38-,39-,40-,41-,42-,43-,44-,51-/m0/s1
Standard InChI Key: DTKFCZJUDASZFB-PHFRURCCSA-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: 1465.51 | Molecular Weight (Monoisotopic): 1464.5603 | 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. Krstenansky JL, Owen TJ, Yates MT, Mao SJ.. (1987) Anticoagulant peptides: nature of the interaction of the C-terminal region of hirudin with a noncatalytic binding site on thrombin., 30 (9): [PMID:3625715] [10.1021/jm00392a030] |
Source(1):