ID: ALA1928309
Chembl Id: CHEMBL1928309
PubChem CID: 56839586
Max Phase: Preclinical
Molecular Formula: C21H13ClN4OS
Molecular Weight: 404.88
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(c1cc2ccccc2[nH]1)c1cc2c(Nc3cccc(Cl)c3)ncnc2s1
Standard InChI: InChI=1S/C21H13ClN4OS/c22-13-5-3-6-14(9-13)25-20-15-10-18(28-21(15)24-11-23-20)19(27)17-8-12-4-1-2-7-16(12)26-17/h1-11,26H,(H,23,24,25)
Standard InChI Key: YGSAZOCXJDIJLN-UHFFFAOYSA-N
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| 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 |
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| Molecular Weight: 404.88 | Molecular Weight (Monoisotopic): 404.0499 | AlogP: 5.80 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.67 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.32 | CX Basic pKa: 2.49 | CX LogP: 5.54 | CX LogD: 5.54 |
| Aromatic Rings: 5 | Heavy Atoms: 28 | QED Weighted: 0.37 | Np Likeness Score: -1.69 |
| 1. Beckers T, Sellmer A, Eichhorn E, Pongratz H, Schächtele C, Totzke F, Kelter G, Krumbach R, Fiebig HH, Böhmer FD, Mahboobi S.. (2012) Novel inhibitors of epidermal growth factor receptor: (4-(Arylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl)(1H-indol-2-yl)methanones and (1H-indol-2-yl)(4-(phenylamino)thieno[2,3-d]pyrimidin-6-yl)methanones., 20 (1): [PMID:22169601] [10.1016/j.bmc.2011.11.023] |
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