ID: ALA4215453
PubChem CID: 145971597
Max Phase: Preclinical
Molecular Formula: C64H96N18O18S5
Molecular Weight: 1565.92
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
Standard InChI: InChI=1S/C64H96N18O18S5/c1-7-32(4)50-62(98)76-42(51(66)87)26-102-104-28-44-58(94)74-40(24-83)55(91)73-39(21-35-23-67-30-68-35)63(99)81-17-8-10-46(81)59(95)79-49(31(2)3)61(97)78-45(29-105-103-27-43(56(92)77-44)70-48(86)22-65)57(93)72-38(20-34-12-14-36(85)15-13-34)54(90)69-33(5)52(88)71-37(16-19-101-6)53(89)75-41(25-84)64(100)82-18-9-11-47(82)60(96)80-50/h12-15,23,30-33,37-47,49-50,83-85H,7-11,16-22,24-29,65H2,1-6H3,(H2,66,87)(H,67,68)(H,69,90)(H,70,86)(H,71,88)(H,72,93)(H,73,91)(H,74,94)(H,75,89)(H,76,98)(H,77,92)(H,78,97)(H,79,95)(H,80,96)/t32-,33-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,49-,50-/m0/s1
Standard InChI Key: YDMCKCUHYZRPDS-FYHDBFLGSA-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 |
|---|
| 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: Unknown | 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: 1565.92 | Molecular Weight (Monoisotopic): 1564.5754 | 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. Yu J, Zhu X, Harvey PJ, Kaas Q, Zhangsun D, Craik DJ, Luo S.. (2018) Single Amino Acid Substitution in α-Conotoxin TxID Reveals a Specific α3β4 Nicotinic Acetylcholine Receptor Antagonist., 61 (20): [PMID:30252466] [10.1021/acs.jmedchem.8b00967] |
Source(1):