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ID: ALA4748888
Max Phase: Preclinical
Molecular Formula: C30H33ClN8O4
Molecular Weight: 605.10
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CNC(=O)c1ccccc1Nc1nc(Nc2ccc(-n3cccc3C(=O)N3CCN(CCO)CC3)cc2OC)ncc1Cl
Standard InChI: InChI=1S/C30H33ClN8O4/c1-32-28(41)21-6-3-4-7-23(21)34-27-22(31)19-33-30(36-27)35-24-10-9-20(18-26(24)43-2)39-11-5-8-25(39)29(42)38-14-12-37(13-15-38)16-17-40/h3-11,18-19,40H,12-17H2,1-2H3,(H,32,41)(H2,33,34,35,36)
Standard InChI Key: ZVTWRVPTBUCHCD-UHFFFAOYSA-N
Associated Targets(Human)
A549 127892 Activities
KARPAS-299 888 Activities
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NCI-H2228 1030 Activities
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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 |
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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: 605.10 | Molecular Weight (Monoisotopic): 604.2313 | AlogP: 3.53 | #Rotatable Bonds: 10 |
| Polar Surface Area: 136.88 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.84 | CX Basic pKa: 6.65 | CX LogP: 4.36 | CX LogD: 4.29 |
| Aromatic Rings: 4 | Heavy Atoms: 43 | QED Weighted: 0.21 | Np Likeness Score: -1.72 |
References
| 1. Cao M,Chen Y,Zhao T,Wei S,Guo M,Zhai X. (2020) Pyrroformyl-containing 2,4-diaminopyrimidine derivatives as a new optimization strategy of ALK inhibitors combating mutations., 28 (20.0): [PMID:33069079] [10.1016/j.bmc.2020.115715] |
Source
Source(1):