ID: ALA4094836
PubChem CID: 137654048
Max Phase: Preclinical
Molecular Formula: C80H131N33O21S6
Molecular Weight: 2083.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N3)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
Standard InChI: InChI=1S/C80H131N33O21S6/c1-6-38(4)58-74(133)110-53-36-140-136-31-48(107-65(124)46(27-40-15-8-7-9-16-40)98-54(115)29-96-61(120)42(18-11-23-92-77(83)84)103-75(134)59(39(5)114)113-72(53)131)67(126)101-44(20-13-25-94-79(87)88)63(122)105-50-33-137-139-35-52(71(130)112-58)106-64(123)45(21-14-26-95-80(89)90)102-69(128)51-34-138-135-32-49(108-66(125)47(28-56(117)118)104-70(50)129)68(127)100-43(19-12-24-93-78(85)86)62(121)99-41(17-10-22-91-76(81)82)60(119)97-30-55(116)111-57(37(2)3)73(132)109-51/h7-9,15-16,37-39,41-53,57-59,114H,6,10-14,17-36H2,1-5H3,(H,96,120)(H,97,119)(H,98,115)(H,99,121)(H,100,127)(H,101,126)(H,102,128)(H,103,134)(H,104,129)(H,105,122)(H,106,123)(H,107,124)(H,108,125)(H,109,132)(H,110,133)(H,111,116)(H,112,130)(H,113,131)(H,117,118)(H4,81,82,91)(H4,83,84,92)(H4,85,86,93)(H4,87,88,94)(H4,89,90,95)/t38-,39+,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,57-,58-,59-/m0/s1
Standard InChI Key: HVBZLHVDVZDQMN-UIKWXTRDSA-N
Molfile:
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M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 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: 2083.54 | Molecular Weight (Monoisotopic): 2081.8522 | 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. Li Y, Gould A, Aboye T, Bi T, Breindel L, Shekhtman A, Camarero JA.. (2017) Full Sequence Amino Acid Scanning of θ-Defensin RTD-1 Yields a Potent Anthrax Lethal Factor Protease Inhibitor., 60 (5): [PMID:28151653] [10.1021/acs.jmedchem.6b01689] |
Source(1):