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SID17408330 ID: ALA1305601
Chembl Id: CHEMBL1305601
PubChem CID: 3221581
Max Phase: Preclinical
Molecular Formula: C19H23N5O3S
Molecular Weight: 401.49
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COCCCN=C(S)NCCCNc1nc2cc3c(cc2cc1C#N)OCO3
Standard InChI: InChI=1S/C19H23N5O3S/c1-25-7-3-6-23-19(28)22-5-2-4-21-18-14(11-20)8-13-9-16-17(27-12-26-16)10-15(13)24-18/h8-10H,2-7,12H2,1H3,(H,21,24)(H2,22,23,28)
Standard InChI Key: ODSGMEMXLCTXCA-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
Calculated Properties Molecular Weight: 401.49Molecular Weight (Monoisotopic): 401.1522AlogP: 2.55#Rotatable Bonds: 9Polar Surface Area: 100.79Molecular Species: ZWITTERIONHBA: 7HBD: 3#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 1.19CX Basic pKa: 15.00CX LogP: 2.75CX LogD: 2.75Aromatic Rings: 2Heavy Atoms: 28QED Weighted: 0.26Np Likeness Score: -1.09
References 1. PubChem BioAssay data set,
