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ID: ALA4283007
Max Phase: Preclinical
Molecular Formula: C36H37Cl2F3N8O4
Molecular Weight: 773.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cnc(C(F)(F)F)n6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
Standard InChI: InChI=1S/C36H37Cl2F3N8O4/c1-3-24(2)49-34(50)48(23-43-49)28-7-5-26(6-8-28)45-14-16-46(17-15-45)27-9-11-29(12-10-27)51-19-30-20-52-35(53-30,31-13-4-25(37)18-32(31)38)21-47-22-42-33(44-47)36(39,40)41/h4-13,18,22-24,30H,3,14-17,19-21H2,1-2H3/t24?,30-,35-/m1/s1
Standard InChI Key: ZEQHCJLCILURNB-MIJWFQAMSA-N
Associated Targets(Human)
HUVEC (11049 Activities)
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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NPC1 Tchem Niemann-Pick C1 protein (18985 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: 773.64 | Molecular Weight (Monoisotopic): 772.2267 | AlogP: 6.60 | #Rotatable Bonds: 11 |
| Polar Surface Area: 104.70 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 0 |
| #RO5 Violations: 3 | HBA (Lipinski): 12 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 3.91 | CX LogP: 9.59 | CX LogD: 9.59 |
| Aromatic Rings: 5 | Heavy Atoms: 53 | QED Weighted: 0.15 | Np Likeness Score: -0.65 |
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):