(R)-8-amino-2-(4-hydroxycyclohexyl)-5-(4-((2-methylpyrrolidin-1-yl)methyl)phenyl)-3,4-dihydro-2,7-naphthyridin-1(2H)-one

ID: ALA5195463

PubChem CID: 168288427

Max Phase: Preclinical

Molecular Formula: C26H34N4O2

Molecular Weight: 434.58

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  C[C@@H]1CCCN1Cc1ccc(-c2cnc(N)c3c2CCN(C2CCC(O)CC2)C3=O)cc1

Standard InChI:  InChI=1S/C26H34N4O2/c1-17-3-2-13-29(17)16-18-4-6-19(7-5-18)23-15-28-25(27)24-22(23)12-14-30(26(24)32)20-8-10-21(31)11-9-20/h4-7,15,17,20-21,31H,2-3,8-14,16H2,1H3,(H2,27,28)/t17-,20?,21?/m1/s1

Standard InChI Key:  GMVCGHNKICTUFJ-MDMXATFFSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA5195463

    ---

Associated Targets(Human)

ACVRL1 Tchem Serine/threonine-protein kinase receptor R3 (538 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ACVR1 Tchem Activin receptor type-1 (1516 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BMPR1A Tchem Bone morphogenetic protein receptor type-1A (678 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 434.58Molecular Weight (Monoisotopic): 434.2682AlogP: 3.62#Rotatable Bonds: 4
Polar Surface Area: 82.69Molecular Species: BASEHBA: 5HBD: 2
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 9.82CX LogP: 3.33CX LogD: 0.94
Aromatic Rings: 2Heavy Atoms: 32QED Weighted: 0.77Np Likeness Score: -0.21

References

1. Witten MR, Wu L, Lai CT, Kapilashrami K, Pusey M, Gallagher K, Chen Y, Yao W..  (2022)  Inhibition of ALK2 with bicyclic pyridyllactams.,  55  [PMID:34780900] [10.1016/j.bmcl.2021.128452]

Source