| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4284166
Max Phase: Preclinical
Molecular Formula: C34H39Cl2N5O4
Molecular Weight: 652.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](CC)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
Standard InChI: InChI=1S/C34H39Cl2N5O4/c1-4-24(3)41-33(42)40(23-37-41)28-9-7-26(8-10-28)38-16-18-39(19-17-38)27-11-13-29(14-12-27)43-21-30-22-44-34(5-2,45-30)31-15-6-25(35)20-32(31)36/h6-15,20,23-24,30H,4-5,16-19,21-22H2,1-3H3/t24?,30-,34-/m1/s1
Standard InChI Key: APEIZIHIOZDTGG-ZOTGSTGKSA-N
Associated Targets(Human)
HUVEC (11049 Activities)
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 652.62 | Molecular Weight (Monoisotopic): 651.2379 | AlogP: 6.70 | #Rotatable Bonds: 10 |
| Polar Surface Area: 73.99 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 3.91 | CX LogP: 8.42 | CX LogD: 8.42 |
| Aromatic Rings: 4 | Heavy Atoms: 45 | QED Weighted: 0.19 | Np Likeness Score: -0.46 |
References
| 1. Li Y, Pasunooti KK, Li RJ, Liu W, Head SA, Shi WQ, Liu JO.. (2018) Novel Tetrazole-Containing Analogues of Itraconazole as Potent Antiangiogenic Agents with Reduced Cytochrome P450 3A4 Inhibition., 61 (24): [PMID:30481027] [10.1021/acs.jmedchem.8b01252] |
Source
Source(1):