ID: ALA4204149
PubChem CID: 145978261
Max Phase: Preclinical
Molecular Formula: C60H94N18O19S5
Molecular Weight: 1531.85
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](CCC(=O)O)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/C60H94N18O19S5/c1-7-29(4)46-58(95)72-37(47(62)84)23-99-101-25-39-54(91)70-35(21-79)51(88)69-34(18-31-20-63-27-64-31)59(96)77-15-8-10-41(77)55(92)75-45(28(2)3)57(94)74-40(26-102-100-24-38(52(89)73-39)66-43(81)19-61)53(90)68-32(12-13-44(82)83)49(86)65-30(5)48(85)67-33(14-17-98-6)50(87)71-36(22-80)60(97)78-16-9-11-42(78)56(93)76-46/h20,27-30,32-42,45-46,79-80H,7-19,21-26,61H2,1-6H3,(H2,62,84)(H,63,64)(H,65,86)(H,66,81)(H,67,85)(H,68,90)(H,69,88)(H,70,91)(H,71,87)(H,72,95)(H,73,89)(H,74,94)(H,75,92)(H,76,93)(H,82,83)/t29-,30-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,45-,46-/m0/s1
Standard InChI Key: JSHLVPHPAJFVPY-IXSVIWPTSA-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: 1531.85 | Molecular Weight (Monoisotopic): 1530.5546 | 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):