ID: ALA4088129
PubChem CID: 137643669
Max Phase: Preclinical
Molecular Formula: C70H110NNaO21
Molecular Weight: 1302.64
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O.C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@@H]4[C@H]3C[C@H](O)[C@]12C.[Na+]
Standard InChI: InChI=1S/C47H73NO17.C23H38O4.Na/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56;1-13(3-10-22(26)27)19-8-9-20-17-6-4-14-11-15(24)5-7-16(14)18(17)12-21(25)23(19,20)2;/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60);13-21,24-25H,3-12H2,1-2H3,(H,26,27);/q;;+1/p-1/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+;;/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+;13-,14-,15-,16+,17-,18-,19-,20+,21+,23-;/m01./s1
Standard InChI Key: STVLXXSRUUORLC-WBRVTTCGSA-M
Molfile:
RDKit 2D
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M CHG 2 1 1 90 -1
M END| 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: 1302.64 | Molecular Weight (Monoisotopic): 1301.7649 | 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. Khattab SN, Haiba NS, Asal AM, Bekhit AA, Guemei AA, Amer A, El-Faham A.. (2017) Study of antileishmanial activity of 2-aminobenzoyl amino acid hydrazides and their quinazoline derivatives., 27 (4): [PMID:28087274] [10.1016/j.bmcl.2017.01.003] |
Source(1):