ID: ALA1160106
PubChem CID: 44291621
Max Phase: Preclinical
Molecular Formula: C61H84N12O27S
Molecular Weight: 1449.47
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](C)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](CCC(N)=O)C(=O)O
Standard InChI: InChI=1S/C61H84N12O27S/c1-30(2)26-41(56(90)69-40(61(95)96)15-20-45(63)74)71-58(92)43(28-33-11-13-34(14-12-33)100-101(97,98)99)72-55(89)38(18-23-48(79)80)66-54(88)39(19-24-49(81)82)68-59(93)44-10-7-25-73(44)60(94)31(3)64-52(86)36(16-21-46(75)76)65-53(87)37(17-22-47(77)78)67-57(91)42(27-32-8-5-4-6-9-32)70-51(85)35(62)29-50(83)84/h4-6,8-9,11-14,30-31,35-44H,7,10,15-29,62H2,1-3H3,(H2,63,74)(H,64,86)(H,65,87)(H,66,88)(H,67,91)(H,68,93)(H,69,90)(H,70,85)(H,71,92)(H,72,89)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,95,96)(H,97,98,99)/t31-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1
Standard InChI Key: UVRPOASYKAYQAQ-MKONGDQZSA-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: 1449.47 | Molecular Weight (Monoisotopic): 1448.5290 | 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):