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ID: ALA4573678
Max Phase: Preclinical
Molecular Formula: C27H29ClN6O4
Molecular Weight: 537.02
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1=C(Nc2ccc(Nc3ncc(Cl)c(Nc4ccccc4NC(C)=O)n3)c(OC)c2)CCC1
Standard InChI: InChI=1S/C27H29ClN6O4/c1-4-38-26(36)18-8-7-11-20(18)31-17-12-13-23(24(14-17)37-3)33-27-29-15-19(28)25(34-27)32-22-10-6-5-9-21(22)30-16(2)35/h5-6,9-10,12-15,31H,4,7-8,11H2,1-3H3,(H,30,35)(H2,29,32,33,34)
Standard InChI Key: GXACIGHBIIWKHM-UHFFFAOYSA-N
Associated Targets(Human)
NCI-H2228 1030 Activities
KARPAS-299 888 Activities
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HCC78 247 Activities
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A549 127892 Activities
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HT-29 80576 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: 537.02 | Molecular Weight (Monoisotopic): 536.1939 | AlogP: 6.00 | #Rotatable Bonds: 10 |
| Polar Surface Area: 126.50 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.30 | CX Basic pKa: 3.52 | CX LogP: 4.55 | CX LogD: 4.55 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.23 | Np Likeness Score: -1.24 |
References
| 1. Lei H, Jia F, Cao M, Wang J, Guo M, Zhu M, Zuo D, Zhai X.. (2019) An exploration of solvent-front region high affinity moiety leading to novel potent ALK & ROS1 dual inhibitors with mutant-combating effects., 27 (20): [PMID:31492532] [10.1016/j.bmc.2019.115051] |
Source
Source(1):