| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5283603
Max Phase: Preclinical
Molecular Formula: C27H26F2N4O
Molecular Weight: 460.53
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2ccc3c(C)n[nH]c3c2)c2c1[C@@H](N(C)C(=O)c1ncccc1C(F)F)CCC2
Standard InChI: InChI=1S/C27H26F2N4O/c1-15-9-11-19(17-10-12-18-16(2)31-32-22(18)14-17)20-6-4-8-23(24(15)20)33(3)27(34)25-21(26(28)29)7-5-13-30-25/h5,7,9-14,23,26H,4,6,8H2,1-3H3,(H,31,32)/t23-/m0/s1
Standard InChI Key: ZGVMLURVURNUQI-QHCPKHFHSA-N
Associated Targets(Human)
MET Tclin Hepatocyte growth factor receptor (10718 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 460.53 | Molecular Weight (Monoisotopic): 460.2075 | AlogP: 6.33 | #Rotatable Bonds: 4 |
| Polar Surface Area: 61.88 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.67 | CX LogP: 5.16 | CX LogD: 5.16 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.39 | Np Likeness Score: -0.88 |
References
| 1. Collie GW, Barlind L, Bazzaz S, Börjesson U, Dale IL, Disch JS, Habeshian S, Jetson R, Khurana P, Madin A, Michaelides IN, Peng L, Snijder A, Stubbs CJ.. (2022) Discovery of a selective c-MET inhibitor with a novel binding mode., 75 [PMID:35987508] [10.1016/j.bmcl.2022.128948] |
Source
Source(1):