ID: ALA1160101
PubChem CID: 44291558
Max Phase: Preclinical
Molecular Formula: C61H84N12O27S
Molecular Weight: 1449.47
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](C)C(=O)N[C@@H](CCC(N)=O)C(=O)O
Standard InChI: InChI=1S/C61H84N12O27S/c1-4-30(2)50(72-56(90)39(20-25-48(81)82)66-53(87)36(17-22-45(75)76)67-58(92)42(27-32-9-6-5-7-10-32)70-52(86)35(62)29-49(83)84)60(94)73-26-8-11-43(73)59(93)68-38(19-24-47(79)80)54(88)65-37(18-23-46(77)78)55(89)71-41(28-33-12-14-34(15-13-33)100-101(97,98)99)57(91)64-31(3)51(85)69-40(61(95)96)16-21-44(63)74/h5-7,9-10,12-15,30-31,35-43,50H,4,8,11,16-29,62H2,1-3H3,(H2,63,74)(H,64,91)(H,65,88)(H,66,87)(H,67,92)(H,68,93)(H,69,85)(H,70,86)(H,71,89)(H,72,90)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,95,96)(H,97,98,99)/t30-,31-,35-,36-,37-,38-,39-,40-,41-,42-,43-,50-/m0/s1
Standard InChI Key: ZIJDMRDDOLEQNH-JCKKVLFISA-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):