ID: ALA4873263

Max Phase: Preclinical

Molecular Formula: C20H15F2N5O

Molecular Weight: 379.37

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  FC(F)c1cncc(-c2ccc3ncc4nnc([C@H]5[C@@H]6COC[C@@H]65)n4c3c2)c1

Standard InChI:  InChI=1S/C20H15F2N5O/c21-19(22)12-3-11(5-23-6-12)10-1-2-15-16(4-10)27-17(7-24-15)25-26-20(27)18-13-8-28-9-14(13)18/h1-7,13-14,18-19H,8-9H2/t13-,14+,18+

Standard InChI Key:  YZGKSARXIQYKAW-UOIKSKOESA-N

Associated Targets(Human)

DNA-dependent protein kinase 1929 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

ATR/ATRIP 56 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Serine-protein kinase ATM 4198 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Serine/threonine-protein kinase mTOR 13850 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

PI3-kinase p110-beta subunit 4044 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Putative alpha-1-antitrypsin-related protein 12 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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

Properties

Molecular Weight: 379.37Molecular Weight (Monoisotopic): 379.1245AlogP: 3.64#Rotatable Bonds: 3
Polar Surface Area: 65.20Molecular Species: NEUTRALHBA: 6HBD: 0
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 4.01CX LogP: 0.73CX LogD: 0.73
Aromatic Rings: 4Heavy Atoms: 28QED Weighted: 0.54Np Likeness Score: -1.09

References

1. Berger M, Wortmann L, Buchgraber P, Lücking U, Zitzmann-Kolbe S, Wengner AM, Bader B, Bömer U, Briem H, Eis K, Rehwinkel H, Bartels F, Moosmayer D, Eberspächer U, Lienau P, Hammer S, Schatz CA, Wang Q, Wang Q, Mumberg D, Nising CF, Siemeister G..  (2021)  BAY-8400: A Novel Potent and Selective DNA-PK Inhibitor which Shows Synergistic Efficacy in Combination with Targeted Alpha Therapies.,  64  (17.0): [PMID:34428039] [10.1021/acs.jmedchem.1c00762]

Source