N-((1R,3S)-3-((2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl)amino)cyclohexyl)morpholine-4-carboxamide

ID: ALA3317987

Chembl Id: CHEMBL3317987

PubChem CID: 68007082

Max Phase: Preclinical

Molecular Formula: C22H25ClFN7O2

Molecular Weight: 473.94

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1)N1CCOCC1

Standard InChI:  InChI=1S/C22H25ClFN7O2/c23-13-8-16-17(11-26-19(16)25-10-13)20-27-12-18(24)21(30-20)28-14-2-1-3-15(9-14)29-22(32)31-4-6-33-7-5-31/h8,10-12,14-15H,1-7,9H2,(H,25,26)(H,29,32)(H,27,28,30)/t14-,15+/m0/s1

Standard InChI Key:  XBYIMDQWOQMFSO-LSDHHAIUSA-N

Associated Targets(non-human)

Influenza A virus (11224 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PB2 Polymerase basic protein 2 (86 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 473.94Molecular Weight (Monoisotopic): 473.1742AlogP: 3.58#Rotatable Bonds: 4
Polar Surface Area: 108.06Molecular Species: NEUTRALHBA: 6HBD: 3
#RO5 Violations: HBA (Lipinski): 9HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 12.66CX Basic pKa: 2.61CX LogP: 2.51CX LogD: 2.51
Aromatic Rings: 3Heavy Atoms: 33QED Weighted: 0.53Np Likeness Score: -1.54

References

1. Clark MP, Ledeboer MW, Davies I, Byrn RA, Jones SM, Perola E, Tsai A, Jacobs M, Nti-Addae K, Bandarage UK, Boyd MJ, Bethiel RS, Court JJ, Deng H, Duffy JP, Dorsch WA, Farmer LJ, Gao H, Gu W, Jackson K, Jacobs DH, Kennedy JM, Ledford B, Liang J, Maltais F, Murcko M, Wang T, Wannamaker MW, Bennett HB, Leeman JR, McNeil C, Taylor WP, Memmott C, Jiang M, Rijnbrand R, Bral C, Germann U, Nezami A, Zhang Y, Salituro FG, Bennani YL, Charifson PS..  (2014)  Discovery of a novel, first-in-class, orally bioavailable azaindole inhibitor (VX-787) of influenza PB2.,  57  (15): [PMID:25019388] [10.1021/jm5007275]

Source