| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4463605
Max Phase: Preclinical
Molecular Formula: C20H18N6O
Molecular Weight: 358.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N[C@H](Cc1c[nH]c2ccccc12)C(=O)N/N=C/c1ccc2nccnc2c1
Standard InChI: InChI=1S/C20H18N6O/c21-16(10-14-12-24-17-4-2-1-3-15(14)17)20(27)26-25-11-13-5-6-18-19(9-13)23-8-7-22-18/h1-9,11-12,16,24H,10,21H2,(H,26,27)/b25-11+/t16-/m1/s1
Standard InChI Key: FGYHLIHEFHCMPP-FVWOBLMASA-N
Associated Targets(Human)
Rho guanine nucleotide exchange factor 12 11 Activities
RhoGEF 1/Transforming protein RhoA 12 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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MCF7 126967 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: 358.41 | Molecular Weight (Monoisotopic): 358.1542 | AlogP: 2.13 | #Rotatable Bonds: 5 |
| Polar Surface Area: 109.05 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.67 | CX Basic pKa: 7.60 | CX LogP: 1.83 | CX LogD: 1.42 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.37 | Np Likeness Score: -0.88 |
References
| 1. (2014) Small-molecule inhibitors targeting g-protein-coupled rho guanine nucleotide exchange factors, |
Source
Source(1):