ID: ALA501525
Chembl Id: CHEMBL501525
PubChem CID: 44576299
Max Phase: Preclinical
Molecular Formula: C33H63N11O9S2
Molecular Weight: 822.07
Molecule Type: Protein
Associated Items:
Canonical SMILES: CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)O
Standard InChI: InChI=1S/C33H63N11O9S2/c1-17(2)15-24(32(52)53)43-30(50)23(11-14-55-5)41-29(49)21(9-6-7-12-34)42-31(51)25(19(4)45)44-26(46)18(3)39-28(48)22(10-8-13-38-33(36)37)40-27(47)20(35)16-54/h17-25,45,54H,6-16,34-35H2,1-5H3,(H,39,48)(H,40,47)(H,41,49)(H,42,51)(H,43,50)(H,44,46)(H,52,53)(H4,36,37,38)/t18-,19+,20-,21-,22-,23-,24-,25-/m0/s1
Standard InChI Key: QJFCXDKUQJGQSO-KFGZADJESA-N
| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 822.07 | Molecular Weight (Monoisotopic): 821.4252 | AlogP: -3.17 | #Rotatable Bonds: 28 |
| Polar Surface Area: 346.07 | Molecular Species: ZWITTERION | HBA: 13 | HBD: 14 |
| #RO5 Violations: 3 | HBA (Lipinski): 20 | HBD (Lipinski): 16 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.99 | CX Basic pKa: 11.58 | CX LogP: -5.88 | CX LogD: -8.28 |
| Aromatic Rings: ┄ | Heavy Atoms: 55 | QED Weighted: 0.02 | Np Likeness Score: 0.25 |
| 1. Burnett JC, Ruthel G, Stegmann CM, Panchal RG, Nguyen TL, Hermone AR, Stafford RG, Lane DJ, Kenny TA, McGrath CF, Wipf P, Stahl AM, Schmidt JJ, Gussio R, Brunger AT, Bavari S.. (2007) Inhibition of metalloprotease botulinum serotype A from a pseudo-peptide binding mode to a small molecule that is active in primary neurons., 282 (7): [PMID:17092934] [10.1074/jbc.m608166200] |
| 2. Zhou Y, McGillick BE, Teng YG, Haranahalli K, Ojima I, Swaminathan S, Rizzo RC.. (2016) Identification of small molecule inhibitors of botulinum neurotoxin serotype E via footprint similarity., 24 (20): [PMID:27543389] [10.1016/j.bmc.2016.07.031] |
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