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ID: ALA3715533
Max Phase: Preclinical
Molecular Formula: C21H26N6O2S
Molecular Weight: 426.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N[C@H]1CCCNC1)c1ccnc2nc(-c3ccc(N4CCCC(O)C4)s3)[nH]c12
Standard InChI: InChI=1S/C21H26N6O2S/c28-14-4-2-10-27(12-14)17-6-5-16(30-17)19-25-18-15(7-9-23-20(18)26-19)21(29)24-13-3-1-8-22-11-13/h5-7,9,13-14,22,28H,1-4,8,10-12H2,(H,24,29)(H,23,25,26)/t13-,14?/m0/s1
Standard InChI Key: DJSKIRLWTGRFOT-LSLKUGRBSA-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: 426.55 | Molecular Weight (Monoisotopic): 426.1838 | AlogP: 2.13 | #Rotatable Bonds: 4 |
| Polar Surface Area: 106.17 | Molecular Species: BASE | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.83 | CX Basic pKa: 9.53 | CX LogP: 0.01 | CX LogD: -0.82 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.51 | Np Likeness Score: -0.85 |
References
| 1. (2011) Imidazopyridine derivatives and pbk inhibitors containing the same, |
Source
Source(1):