ID: ALA1160095
PubChem CID: 44291285
Max Phase: Preclinical
Molecular Formula: C66H93N13O28S
Molecular Weight: 1548.60
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CN)C(=O)N[C@@H](CCC(N)=O)C(=O)O
Standard InChI: InChI=1S/C66H93N13O28S/c1-33(2)27-43(60(96)74-42(66(102)103)16-21-49(68)80)75-62(98)45(30-36-12-14-37(15-13-36)107-108(104,105)106)76-58(94)39(18-23-52(84)85)70-57(93)41(20-25-54(88)89)73-64(100)48-11-8-26-79(48)65(101)47(28-34(3)4)78-59(95)40(19-24-53(86)87)71-56(92)38(17-22-51(82)83)72-61(97)44(29-35-9-6-5-7-10-35)77-63(99)46(31-55(90)91)69-50(81)32-67/h5-7,9-10,12-15,33-34,38-48H,8,11,16-32,67H2,1-4H3,(H2,68,80)(H,69,81)(H,70,93)(H,71,92)(H,72,97)(H,73,100)(H,74,96)(H,75,98)(H,76,94)(H,77,99)(H,78,95)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,102,103)(H,104,105,106)/t38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
Standard InChI Key: UPNZYVXMNNNXAR-AIFXSXIMSA-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: 1548.60 | Molecular Weight (Monoisotopic): 1547.5974 | 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):