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ID: ALA474892
Max Phase: Preclinical
Molecular Formula: C28H24F3N3OS
Molecular Weight: 507.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@H](NCc2nccs2)C3)c1-c1ccc(C(F)(F)F)cc1
Standard InChI: InChI=1S/C28H24F3N3OS/c1-17-3-2-4-24(26(17)18-5-8-21(9-6-18)28(29,30)31)27(35)34-22-10-7-19-13-23(15-20(19)14-22)33-16-25-32-11-12-36-25/h2-12,14,23,33H,13,15-16H2,1H3,(H,34,35)/t23-/m1/s1
Standard InChI Key: BDOBNHGYFGVFDD-HSZRJFAPSA-N
Associated Targets(Human)
Microsomal triglyceride transfer protein large subunit 242 Activities
Smoothened homolog 1371 Activities
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Associated Targets(non-human)
Smoothened homolog 1243 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 507.58 | Molecular Weight (Monoisotopic): 507.1592 | AlogP: 6.65 | #Rotatable Bonds: 6 |
| Polar Surface Area: 54.02 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.04 | CX LogP: 6.51 | CX LogD: 5.78 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.31 | Np Likeness Score: -1.38 |
References
| 1. Peukert S, Jain RK, Geisser A, Sun Y, Zhang R, Bourret A, Carlson A, Dasilva J, Ramamurthy A, Kelleher JF.. (2009) Identification and structure-activity relationships of ortho-biphenyl carboxamides as potent Smoothened antagonists inhibiting the Hedgehog signaling pathway., 19 (2): [PMID:19091559] [10.1016/j.bmcl.2008.11.096] |
Source
Source(1):