ID: ALA1160099
PubChem CID: 44291554
Max Phase: Preclinical
Molecular Formula: C64H91N13O28S
Molecular Weight: 1522.56
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](CC(=O)O)NC(=O)CN)C(=O)N(C)CC(=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/C64H91N13O28S/c1-6-33(4)54(76-58(94)40(20-25-52(87)88)70-56(92)38(18-23-50(83)84)71-60(96)43(27-34-10-8-7-9-11-34)75-62(98)45(29-53(89)90)68-47(79)30-65)63(99)77(5)31-48(80)67-37(17-22-49(81)82)55(91)69-39(19-24-51(85)86)57(93)74-44(28-35-12-14-36(15-13-35)105-106(102,103)104)61(97)73-42(26-32(2)3)59(95)72-41(64(100)101)16-21-46(66)78/h7-15,32-33,37-45,54H,6,16-31,65H2,1-5H3,(H2,66,78)(H,67,80)(H,68,79)(H,69,91)(H,70,92)(H,71,96)(H,72,95)(H,73,97)(H,74,93)(H,75,98)(H,76,94)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,100,101)(H,102,103,104)/t33-,37-,38-,39-,40-,41-,42-,43-,44-,45-,54-/m0/s1
Standard InChI Key: VCTYELVWMQTAPB-UGPAPKBSSA-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: 1522.56 | Molecular Weight (Monoisotopic): 1521.5817 | 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):