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ID: ALA4777447
Max Phase: Preclinical
Molecular Formula: C25H21ClF2N6O
Molecular Weight: 494.93
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1nc2cc(F)c(-c3cnc(C(C)(C)O)nc3)nc2c(N[C@H](C)c2cc(C#N)ccc2F)c1Cl
Standard InChI: InChI=1S/C25H21ClF2N6O/c1-12(16-7-14(9-29)5-6-17(16)27)33-23-20(26)13(2)32-19-8-18(28)21(34-22(19)23)15-10-30-24(31-11-15)25(3,4)35/h5-8,10-12,35H,1-4H3,(H,32,33)/t12-/m1/s1
Standard InChI Key: UDLNDXDUOBMZIQ-GFCCVEGCSA-N
Associated Targets(Human)
TNF Tclin TNF-alpha (1897 Activities)
CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP2C8 Tchem Cytochrome P450 2C8 (1492 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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KCNH2 Tclin HERG (29587 Activities)
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CD40LG Tbio CD40 ligand (1 Activities)
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FASLG Tbio Tumor necrosis factor ligand superfamily member 6 (2 Activities)
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LTB Tbio Lymphotoxin-beta (1 Activities)
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TNFRSF1A Tchem Tumor necrosis factor receptor R1 (157 Activities)
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Associated Targets(non-human)
Mus musculus (284745 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: 494.93 | Molecular Weight (Monoisotopic): 494.1433 | AlogP: 5.60 | #Rotatable Bonds: 5 |
| Polar Surface Area: 107.61 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.32 | CX Basic pKa: 5.28 | CX LogP: 4.50 | CX LogD: 4.50 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.37 | Np Likeness Score: -1.11 |
References
| 1. Xiao HY,Li N,Duan JJ,Jiang B,Lu Z,Ngu K,Tino J,Kopcho LM,Lu H,Chen J,Tebben AJ,Sheriff S,Chang CY,Yanchunas J,Calambur D,Gao M,Shuster DJ,Susulic V,Xie JH,Guarino VR,Wu DR,Gregor KR,Goldstine CB,Hynes J,Macor JE,Salter-Cid L,Burke JR,Shaw PJ,Dhar TGM. (2020) Biologic-like In Vivo Efficacy with Small Molecule Inhibitors of TNFα Identified Using Scaffold Hopping and Structure-Based Drug Design Approaches., 63 (23): [PMID:33261314] [10.1021/acs.jmedchem.0c01732] |
Source
Source(1):