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ID: ALA2385600
Max Phase: Preclinical
Molecular Formula: C16H13N5O
Molecular Weight: 291.31
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: COc1ccc(-c2cnc3c(-c4cn[nH]c4)cnn3c2)cc1
Standard InChI: InChI=1S/C16H13N5O/c1-22-14-4-2-11(3-5-14)13-6-17-16-15(9-20-21(16)10-13)12-7-18-19-8-12/h2-10H,1H3,(H,18,19)
Standard InChI Key: IIYOBXCNRFSCBH-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Properties Molecular Weight: 291.31Molecular Weight (Monoisotopic): 291.1120AlogP: 2.79#Rotatable Bonds: 3Polar Surface Area: 68.10Molecular Species: NEUTRALHBA: 5HBD: 1#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: 11.83CX Basic pKa: 2.20CX LogP: 2.09CX LogD: 2.09Aromatic Rings: 4Heavy Atoms: 22QED Weighted: 0.63Np Likeness Score: -1.57
References 1. Engers DW, Frist AY, Lindsley CW, Hong CC, Hopkins CR.. (2013) Synthesis and structure-activity relationships of a novel and selective bone morphogenetic protein receptor (BMP) inhibitor derived from the pyrazolo[1.5-a]pyrimidine scaffold of dorsomorphin: the discovery of ML347 as an ALK2 versus ALK3 selective MLPCN probe., 23 (11): [PMID:23639540 ] [10.1016/j.bmcl.2013.03.113 ]
