| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5279555
Max Phase: Preclinical
Molecular Formula: C21H22ClN5O6S
Molecular Weight: 507.96
Associated Items:
Representations
Canonical SMILES: COC(=O)CCC(NC(=O)c1ccc(NCc2ccc3nc(N)[nH]c(=O)c3c2Cl)s1)C(=O)OC
Standard InChI: InChI=1S/C21H22ClN5O6S/c1-32-15(28)8-5-12(20(31)33-2)25-18(29)13-6-7-14(34-13)24-9-10-3-4-11-16(17(10)22)19(30)27-21(23)26-11/h3-4,6-7,12,24H,5,8-9H2,1-2H3,(H,25,29)(H3,23,26,27,30)
Standard InChI Key: ILQAXQRAEOAHNB-UHFFFAOYSA-N
Associated Targets(Human)
CCRF-CEM 65223 Activities
WIL2 182 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 507.96 | Molecular Weight (Monoisotopic): 507.0979 | AlogP: 2.06 | #Rotatable Bonds: 9 |
| Polar Surface Area: 165.50 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.16 | CX Basic pKa: 4.24 | CX LogP: 1.44 | CX LogD: 1.44 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.32 | Np Likeness Score: -0.73 |
References
| 1. Alagarsamy V, Chitra K, Saravanan G, Solomon VR, Sulthana MT, Narendhar B.. (2018) An overview of quinazolines: Pharmacological significance and recent developments., 151 [PMID:29656203] [10.1016/j.ejmech.2018.03.076] |
Source
Source(1):