| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2088492
Max Phase: Preclinical
Molecular Formula: C26H31Cl2NO6
Molecular Weight: 524.44
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 14-(2',6'-Dichloronicotinoyl) Ester Andrographolide
Synonyms from Alternative Forms(1):
Canonical SMILES: C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)c1ccc(Cl)nc1Cl
Standard InChI: InChI=1S/C26H31Cl2NO6/c1-14-4-8-19-25(2,11-10-20(31)26(19,3)13-30)17(14)7-5-15-18(12-34-23(15)32)35-24(33)16-6-9-21(27)29-22(16)28/h5-6,9,17-20,30-31H,1,4,7-8,10-13H2,2-3H3/b15-5+/t17-,18-,19+,20-,25+,26+/m1/s1
Standard InChI Key: UIGILSFFEBZAQI-ZPZHCOSZSA-N
Associated Targets(non-human)
Human immunodeficiency virus 1 70413 Activities
Protease 2551 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Human immunodeficiency virus type 1 reverse transcriptase 18245 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 524.44 | Molecular Weight (Monoisotopic): 523.1528 | AlogP: 4.53 | #Rotatable Bonds: 5 |
| Polar Surface Area: 105.95 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.59 | CX LogD: 4.59 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.25 | Np Likeness Score: 1.95 |
References
| 1. Uttekar MM, Das T, Pawar RS, Bhandari B, Menon V, Nutan, Gupta SK, Bhat SV.. (2012) Anti-HIV activity of semisynthetic derivatives of andrographolide and computational study of HIV-1 gp120 protein binding., 56 [PMID:22858223] [10.1016/j.ejmech.2012.07.030] |
Source
Source(1):