| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4640665
Max Phase: Preclinical
Molecular Formula: C34H36Cl2FN9O4
Molecular Weight: 724.62
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cnnn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)c(F)c2)c1=O
Standard InChI: InChI=1S/C34H36Cl2FN9O4/c1-3-23(2)46-33(47)45(22-39-46)26-7-11-32(31(37)17-26)43-14-12-42(13-15-43)25-5-8-27(9-6-25)48-18-28-19-49-34(50-28,20-44-21-38-40-41-44)29-10-4-24(35)16-30(29)36/h4-11,16-17,21-23,28H,3,12-15,18-20H2,1-2H3/t23?,28-,34-/m1/s1
Standard InChI Key: QMZYKRSGHWAYAR-XTJXQDSVSA-N
Associated Targets(Human)
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
NPC1 Tchem Niemann-Pick C1 protein (18985 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: Unknown | 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: 724.62 | Molecular Weight (Monoisotopic): 723.2251 | AlogP: 5.11 | #Rotatable Bonds: 11 |
| Polar Surface Area: 117.59 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 0 |
| #RO5 Violations: 3 | HBA (Lipinski): 13 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 3.78 | CX LogP: 7.09 | CX LogD: 7.09 |
| Aromatic Rings: 5 | Heavy Atoms: 50 | QED Weighted: 0.18 | Np Likeness Score: -1.07 |
References
| 1. Li Y, Pasunooti KK, Peng H, Li RJ, Shi WQ, Liu W, Cheng Z, Head SA, Liu JO.. (2020) Design and Synthesis of Tetrazole- and Pyridine-Containing Itraconazole Analogs as Potent Angiogenesis Inhibitors., 11 (6): [PMID:32550989] [10.1021/acsmedchemlett.9b00438] |
Source
Source(1):