| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4633541
Max Phase: Preclinical
Molecular Formula: C33H35Cl2FN10O4
Molecular Weight: 725.61
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cnnn6)(c6ccc(Cl)cc6Cl)O5)cn4)CC3)c(F)c2)c1=O
Standard InChI: InChI=1S/C33H35Cl2FN10O4/c1-3-22(2)46-32(47)45(21-39-46)24-5-8-30(29(36)15-24)42-10-12-43(13-11-42)31-9-6-25(16-37-31)48-17-26-18-49-33(50-26,19-44-20-38-40-41-44)27-7-4-23(34)14-28(27)35/h4-9,14-16,20-22,26H,3,10-13,17-19H2,1-2H3/t22?,26-,33-/m1/s1
Standard InChI Key: XGUAGSBIVGQKJF-IXPLNZAYSA-N
Associated Targets(Human)
NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 725.61 | Molecular Weight (Monoisotopic): 724.2204 | AlogP: 4.51 | #Rotatable Bonds: 11 |
| Polar Surface Area: 130.48 | Molecular Species: NEUTRAL | HBA: 14 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 6.73 | CX LogP: 6.47 | CX LogD: 6.46 |
| Aromatic Rings: 5 | Heavy Atoms: 50 | QED Weighted: 0.19 | Np Likeness Score: -1.34 |
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):