ID: ALA373375
PubChem CID: 44406768
Max Phase: Preclinical
Molecular Formula: C71H110N22O18
Molecular Weight: 1559.80
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCNC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCNC(=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/C71H110N22O18/c1-36(2)30-51(68(109)93-29-13-18-52(93)69(110)111)91-61(102)45(16-9-27-81-70(75)76)85-55(98)19-12-26-80-67(108)58(37(3)4)92-65(106)50(34-54(73)97)89-64(105)47(31-40-21-23-42(95)24-22-40)86-56(99)20-11-25-79-60(101)49(33-53(72)96)88-62(103)46(17-10-28-82-71(77)78)87-59(100)38(5)84-63(104)48(90-66(107)57(74)39(6)94)32-41-35-83-44-15-8-7-14-43(41)44/h7-8,14-15,21-24,35-39,45-52,57-58,83,94-95H,9-13,16-20,25-34,74H2,1-6H3,(H2,72,96)(H2,73,97)(H,79,101)(H,80,108)(H,84,104)(H,85,98)(H,86,99)(H,87,100)(H,88,103)(H,89,105)(H,90,107)(H,91,102)(H,92,106)(H,110,111)(H4,75,76,81)(H4,77,78,82)/t38-,39+,45-,46-,47-,48-,49-,50-,51-,52-,57-,58-/m0/s1
Standard InChI Key: QMVYLLIDVZPNEB-XOHJCDEVSA-N
Molfile:
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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: Small molecule | 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: 1559.80 | Molecular Weight (Monoisotopic): 1558.8368 | 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):