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ID: ALA4294690
Max Phase: Preclinical
Molecular Formula: C39H45Cl2N7O4
Molecular Weight: 746.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6ccnc6C(C)C)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
Standard InChI: InChI=1S/C39H45Cl2N7O4/c1-5-28(4)48-38(49)47(26-43-48)32-9-7-30(8-10-32)44-18-20-45(21-19-44)31-11-13-33(14-12-31)50-23-34-24-51-39(52-34,35-15-6-29(40)22-36(35)41)25-46-17-16-42-37(46)27(2)3/h6-17,22,26-28,34H,5,18-21,23-25H2,1-4H3/t28?,34-,39-/m1/s1
Standard InChI Key: SOPBHLMCSJTVJH-JIAOGIMWSA-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: 746.74 | Molecular Weight (Monoisotopic): 745.2910 | AlogP: 7.31 | #Rotatable Bonds: 12 |
| Polar Surface Area: 91.81 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 0 |
| #RO5 Violations: 3 | HBA (Lipinski): 11 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 6.75 | CX LogP: 9.04 | CX LogD: 8.96 |
| Aromatic Rings: 5 | Heavy Atoms: 52 | QED Weighted: 0.13 | Np Likeness Score: -0.60 |
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):