ID: ALA1160130
PubChem CID: 44292155
Max Phase: Preclinical
Molecular Formula: C62H88N12O25S
Molecular Weight: 1433.51
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)N1CCC[C@H]1C(=O)N[C@@H](C)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/C62H88N12O25S/c1-6-32(4)51(73-56(88)40(21-25-49(80)81)67-54(86)39(20-24-48(78)79)68-58(90)43(28-34-11-8-7-9-12-34)70-53(85)37(63)30-50(82)83)61(93)74-26-10-13-45(74)60(92)65-33(5)52(84)66-38(19-23-47(76)77)55(87)72-44(29-35-14-16-36(17-15-35)99-100(96,97)98)59(91)71-42(27-31(2)3)57(89)69-41(62(94)95)18-22-46(64)75/h7-9,11-12,14-17,31-33,37-45,51H,6,10,13,18-30,63H2,1-5H3,(H2,64,75)(H,65,92)(H,66,84)(H,67,86)(H,68,90)(H,69,89)(H,70,85)(H,71,91)(H,72,87)(H,73,88)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,94,95)(H,96,97,98)/t32-,33-,37-,38-,39-,40-,41-,42-,43-,44-,45-,51-/m0/s1
Standard InChI Key: PQXMKWMOYNBOLN-LHVJYZTOSA-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: 1433.51 | Molecular Weight (Monoisotopic): 1432.5704 | 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):