ID: ALA4210514
PubChem CID: 145966144
Max Phase: Preclinical
Molecular Formula: C61H99N21O17S5
Molecular Weight: 1558.93
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](CCCNC(=N)N)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/C61H99N21O17S5/c1-7-30(4)46-58(97)76-38(47(63)86)24-101-103-26-40-54(93)74-36(22-83)51(90)73-35(19-32-21-66-28-68-32)59(98)81-16-9-12-42(81)55(94)79-45(29(2)3)57(96)78-41(27-104-102-25-39(52(91)77-40)70-44(85)20-62)53(92)72-33(11-8-15-67-61(64)65)49(88)69-31(5)48(87)71-34(14-18-100-6)50(89)75-37(23-84)60(99)82-17-10-13-43(82)56(95)80-46/h21,28-31,33-43,45-46,83-84H,7-20,22-27,62H2,1-6H3,(H2,63,86)(H,66,68)(H,69,88)(H,70,85)(H,71,87)(H,72,92)(H,73,90)(H,74,93)(H,75,89)(H,76,97)(H,77,91)(H,78,96)(H,79,94)(H,80,95)(H4,64,65,67)/t30-,31-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,45-,46-/m0/s1
Standard InChI Key: OKMNJCSWWXNIJM-OIDKVKGJSA-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: 1558.93 | Molecular Weight (Monoisotopic): 1557.6131 | 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):