ID: ALA1160104
PubChem CID: 44291617
Max Phase: Preclinical
Molecular Formula: C64H90N12O27S
Molecular Weight: 1491.55
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](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/C64H90N12O27S/c1-5-33(4)53(75-58(92)41(21-26-51(84)85)68-55(89)38(18-23-48(78)79)69-60(94)44(29-34-10-7-6-8-11-34)72-54(88)37(65)31-52(86)87)63(97)76-27-9-12-46(76)62(96)70-40(20-25-50(82)83)56(90)67-39(19-24-49(80)81)57(91)74-45(30-35-13-15-36(16-14-35)103-104(100,101)102)61(95)73-43(28-32(2)3)59(93)71-42(64(98)99)17-22-47(66)77/h6-8,10-11,13-16,32-33,37-46,53H,5,9,12,17-31,65H2,1-4H3,(H2,66,77)(H,67,90)(H,68,89)(H,69,94)(H,70,96)(H,71,93)(H,72,88)(H,73,95)(H,74,91)(H,75,92)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,98,99)(H,100,101,102)/t33-,37-,38-,39-,40-,41-,42-,43-,44+,45-,46-,53-/m0/s1
Standard InChI Key: DRTFLFZDIZEZKV-CSTLNWPASA-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: 1491.55 | Molecular Weight (Monoisotopic): 1490.5759 | 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):