| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4857176
Max Phase: Preclinical
Molecular Formula: C21H26N6OS
Molecular Weight: 410.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C/C(=N\Nc1nc2ccccc2s1)c1cc(OCCN2CCN(C)CC2)ccn1
Standard InChI: InChI=1S/C21H26N6OS/c1-16(24-25-21-23-18-5-3-4-6-20(18)29-21)19-15-17(7-8-22-19)28-14-13-27-11-9-26(2)10-12-27/h3-8,15H,9-14H2,1-2H3,(H,23,25)/b24-16+
Standard InChI Key: ZKCYBNUUYOMMJV-LFVJCYFKSA-N
Associated Targets(Human)
TOV112D 110 Activities
NCI-H1299 3248 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 410.55 | Molecular Weight (Monoisotopic): 410.1889 | AlogP: 3.15 | #Rotatable Bonds: 7 |
| Polar Surface Area: 65.88 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.21 | CX Basic pKa: 7.75 | CX LogP: 3.12 | CX LogD: 2.82 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.48 | Np Likeness Score: -1.98 |
References
| 1. Gilleran JA, Yu X, Blayney AJ, Bencivenga AF, Na B, Augeri DJ, Blanden AR, Kimball SD, Loh SN, Roberge JY, Carpizo DR.. (2021) Benzothiazolyl and Benzoxazolyl Hydrazones Function as Zinc Metallochaperones to Reactivate Mutant p53., 64 (4.0): [PMID:33538587] [10.1021/acs.jmedchem.0c01360] |
Source
Source(1):