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ID: ALA3687220
Max Phase: Preclinical
Molecular Formula: C28H42N8O2
Molecular Weight: 522.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2)nc1NC1CCOCC1
Standard InChI: InChI=1S/C28H42N8O2/c1-3-24-27(30-21-10-18-38-19-11-21)33-28(25(32-24)26(29)37)31-20-4-6-22(7-5-20)35-12-8-23(9-13-35)36-16-14-34(2)15-17-36/h4-7,21,23H,3,8-19H2,1-2H3,(H2,29,37)(H2,30,31,33)
Standard InChI Key: OFDBOZAVRVSGHA-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: 522.70 | Molecular Weight (Monoisotopic): 522.3431 | AlogP: 2.69 | #Rotatable Bonds: 8 |
| Polar Surface Area: 111.88 | Molecular Species: BASE | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.51 | CX LogP: 2.95 | CX LogD: 1.75 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.48 | Np Likeness Score: -1.12 |
References
| 1. (2015) Diamino heterocyclic carboxamide compound, |
| 2. (2016) Diamino heterocyclic carboxamide compound, |
Source
Source(2):