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ID: ALA3719302
Max Phase: Preclinical
Molecular Formula: C20H26N6O3S
Molecular Weight: 430.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N[C@H]1CCCNC1)c1ccnc2nc(-c3cc(N(CCO)CCO)cs3)[nH]c12
Standard InChI: InChI=1S/C20H26N6O3S/c27-8-6-26(7-9-28)14-10-16(30-12-14)18-24-17-15(3-5-22-19(17)25-18)20(29)23-13-2-1-4-21-11-13/h3,5,10,12-13,21,27-28H,1-2,4,6-9,11H2,(H,23,29)(H,22,24,25)/t13-/m0/s1
Standard InChI Key: BVSWYIUYLOWFFG-ZDUSSCGKSA-N
Associated Targets(Human)
PDZ-binding kinase 995 Activities
T47D 39041 Activities
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HT1197 222 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: 430.53 | Molecular Weight (Monoisotopic): 430.1787 | AlogP: 0.96 | #Rotatable Bonds: 8 |
| Polar Surface Area: 126.40 | Molecular Species: BASE | HBA: 8 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.64 | CX Basic pKa: 9.52 | CX LogP: -1.36 | CX LogD: -2.19 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.36 | Np Likeness Score: -0.93 |
References
| 1. (2011) Imidazopyridine derivatives and pbk inhibitors containing the same, |
Source
Source(1):