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ID: ALA2442762
Max Phase: Preclinical
Molecular Formula: C22H19N5
Molecular Weight: 353.43
Molecule Type: Small molecule
Associated Items:
ID: ALA2442762
Max Phase: Preclinical
Molecular Formula: C22H19N5
Molecular Weight: 353.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCn1ccc2c3c(Cn4cncn4)cc(-c4ccccc4)nc3ccc21
Standard InChI: InChI=1S/C22H19N5/c1-2-26-11-10-18-21(26)9-8-19-22(18)17(13-27-15-23-14-24-27)12-20(25-19)16-6-4-3-5-7-16/h3-12,14-15H,2,13H2,1H3
Standard InChI Key: CFSABHQRTGUEMV-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: 353.43 | Molecular Weight (Monoisotopic): 353.1640 | AlogP: 4.52 | #Rotatable Bonds: 4 |
Polar Surface Area: 48.53 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
#RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 2.63 | CX LogP: 4.31 | CX LogD: 4.31 |
Aromatic Rings: 5 | Heavy Atoms: 27 | QED Weighted: 0.48 | Np Likeness Score: -1.59 |
1. Ferlin MG, Carta D, Bortolozzi R, Ghodsi R, Chimento A, Pezzi V, Moro S, Hanke N, Hartmann RW, Basso G, Viola G.. (2013) Design, synthesis, and structure-activity relationships of azolylmethylpyrroloquinolines as nonsteroidal aromatase inhibitors., 56 (19): [PMID:24025069] [10.1021/jm400377z] |
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