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ID: ALA2111784
Max Phase: Preclinical
Molecular Formula: C28H29FN4S
Molecular Weight: 472.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](Nc1cc(-c2sc(C3CCN(C)CC3)nc2-c2ccc(F)cc2)ccn1)c1ccccc1
Standard InChI: InChI=1S/C28H29FN4S/c1-19(20-6-4-3-5-7-20)31-25-18-23(12-15-30-25)27-26(21-8-10-24(29)11-9-21)32-28(34-27)22-13-16-33(2)17-14-22/h3-12,15,18-19,22H,13-14,16-17H2,1-2H3,(H,30,31)/t19-/m0/s1
Standard InChI Key: HJEPFPDXSFKWQH-IBGZPJMESA-N
Associated Targets(Human)
Homo sapiens 32628 Activities
Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 3A4 53859 Activities
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Cyclooxygenase-1 9233 Activities
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c-Jun N-terminal kinase 1 5038 Activities
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c-Jun N-terminal kinase 2 4655 Activities
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Cyclin-dependent kinase 1 3927 Activities
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Epidermal growth factor receptor and ErbB2 (HER1 and HER2) 186 Activities
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Tyrosine-protein kinase ABL 18331 Activities
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Tyrosine-protein kinase SRC 10310 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Hepatocyte growth factor receptor 10718 Activities
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Stem cell growth factor receptor 10667 Activities
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Insulin-like growth factor I receptor 8605 Activities
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Epidermal growth factor receptor erbB1 33727 Activities
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Serine/threonine-protein kinase RAF 4169 Activities
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Associated Targets(non-human)
MAP kinase p38 alpha 297 Activities
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Mus musculus 284745 Activities
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Rattus norvegicus 775804 Activities
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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
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Properties
| Molecular Weight: 472.63 | Molecular Weight (Monoisotopic): 472.2097 | AlogP: 6.99 | #Rotatable Bonds: 6 |
| Polar Surface Area: 41.05 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.65 | CX LogP: 6.05 | CX LogD: 4.78 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.33 | Np Likeness Score: -1.32 |
References
| 1. Revesz L, Blum E, Di Padova FE, Buhl T, Feifel R, Gram H, Hiestand P, Manning U, Rucklin G.. (2004) Novel p38 inhibitors with potent oral efficacy in several models of rheumatoid arthritis., 14 (13): [PMID:15177482] [10.1016/j.bmcl.2004.03.106] |
Source
Source(1):