| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4647183
Max Phase: Preclinical
Molecular Formula: C33H36Cl2N10O4
Molecular Weight: 707.62
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cnnn6)(c6ccc(Cl)cc6Cl)O5)cn4)CC3)cc2)c1=O
Standard InChI: InChI=1S/C33H36Cl2N10O4/c1-3-23(2)45-32(46)44(22-38-45)26-7-5-25(6-8-26)41-12-14-42(15-13-41)31-11-9-27(17-36-31)47-18-28-19-48-33(49-28,20-43-21-37-39-40-43)29-10-4-24(34)16-30(29)35/h4-11,16-17,21-23,28H,3,12-15,18-20H2,1-2H3/t23?,28-,33-/m1/s1
Standard InChI Key: LOAKYLZGEHLEMW-YTQLCDCXSA-N
Associated Targets(Human)
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
PRKAA2 Tchem AMP-activated protein kinase, AMPK (12273 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MTOR Tclin Serine/threonine-protein kinase mTOR (13850 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HUVEC (11049 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: 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: 707.62 | Molecular Weight (Monoisotopic): 706.2298 | AlogP: 4.37 | #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: 6.33 | CX LogD: 6.32 |
| Aromatic Rings: 5 | Heavy Atoms: 49 | QED Weighted: 0.19 | Np Likeness Score: -1.14 |
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):