ID: ALA269753
PubChem CID: 44406764
Max Phase: Preclinical
Molecular Formula: C66H101N21O17S
Molecular Weight: 1492.73
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(=O)N1CCC[C@H]1C(=O)O
Standard InChI: InChI=1S/C66H101N21O17S/c1-31(2)24-46(63(102)87-23-11-16-48(87)64(103)104)84-55(94)41(15-10-22-75-66(72)73)79-60(99)47(30-105)85-62(101)52(32(3)4)86-59(98)45(28-50(68)91)82-57(96)42(25-35-17-19-37(89)20-18-35)80-58(97)44(27-49(67)90)81-54(93)40(14-9-21-74-65(70)71)78-53(92)33(5)77-56(95)43(83-61(100)51(69)34(6)88)26-36-29-76-39-13-8-7-12-38(36)39/h7-8,12-13,17-20,29,31-34,40-48,51-52,76,88-89,105H,9-11,14-16,21-28,30,69H2,1-6H3,(H2,67,90)(H2,68,91)(H,77,95)(H,78,92)(H,79,99)(H,80,97)(H,81,93)(H,82,96)(H,83,100)(H,84,94)(H,85,101)(H,86,98)(H,103,104)(H4,70,71,74)(H4,72,73,75)/t33-,34+,40-,41-,42-,43-,44-,45-,46-,47-,48-,51-,52-/m0/s1
Standard InChI Key: MSHDHKBQEREOIZ-IMKBPQOGSA-N
Molfile:
RDKit 2D
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M PXA 84 -7.4320 -1.5900 0.0000 H
M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 1492.73 | Molecular Weight (Monoisotopic): 1491.7405 | 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. Vila-Perelló M, Tognon S, Sánchez-Vallet A, García-Olmedo F, Molina A, Andreu D.. (2006) A minimalist design approach to antimicrobial agents based on a thionin template., 49 (2): [PMID:16420028] [10.1021/jm050882i] |
Source(1):