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ID: ALA3687224
Max Phase: Preclinical
Molecular Formula: C24H35N7O2
Molecular Weight: 453.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1nc(C(N)=O)c(Nc2ccc(N3CCN(C)CC3)cc2)nc1NC1CCOCC1
Standard InChI: InChI=1S/C24H35N7O2/c1-16(2)20-23(27-18-8-14-33-15-9-18)29-24(21(28-20)22(25)32)26-17-4-6-19(7-5-17)31-12-10-30(3)11-13-31/h4-7,16,18H,8-15H2,1-3H3,(H2,25,32)(H2,26,27,29)
Standard InChI Key: MNNPPIPLWRXJDO-UHFFFAOYSA-N
Associated Targets(Human)
ALK tyrosine kinase receptor 7132 Activities
Tyrosine-protein kinase receptor RET 6732 Activities
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Proto-oncogene tyrosine-protein kinase ROS 2436 Activities
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Tyrosine-protein kinase receptor FLT3 13481 Activities
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EML4-ALK 350 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: 453.59 | Molecular Weight (Monoisotopic): 453.2852 | AlogP: 2.79 | #Rotatable Bonds: 7 |
| Polar Surface Area: 108.64 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.97 | CX LogP: 3.47 | CX LogD: 2.80 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.59 | Np Likeness Score: -1.07 |
References
| 1. (2015) Diamino heterocyclic carboxamide compound, |
| 2. (2016) Diamino heterocyclic carboxamide compound, |
Source
Source(2):