{1-[(5R,8aS)-1-(1-Methanesulfonyl-1-methyl-ethyl)-5-methyl-5,6,8a,9-tetrahydro-8H-7,10-dioxa-2,4,4b-triaza-phenanthren-3-yl]-1H-imidazol-2-yl}-methyl-amine

ID: ALA4287971

Chembl Id: CHEMBL4287971

PubChem CID: 132178746

Max Phase: Preclinical

Molecular Formula: C18H26N6O4S

Molecular Weight: 422.51

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CNc1nccn1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COC[C@@H](C)N21

Standard InChI:  InChI=1S/C18H26N6O4S/c1-11-8-27-9-12-10-28-13-14(18(2,3)29(5,25)26)21-17(22-15(13)24(11)12)23-7-6-20-16(23)19-4/h6-7,11-12H,8-10H2,1-5H3,(H,19,20)/t11-,12+/m1/s1

Standard InChI Key:  VOVKUEBSMPEEHC-NEPJUHHUSA-N

Alternative Forms

  1. Parent:

    ALA4287971

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Associated Targets(Human)

ATR Tchem ATR/ATRIP (56 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ATR Tchem Serine-protein kinase ATR (986 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: 422.51Molecular Weight (Monoisotopic): 422.1736AlogP: 0.97#Rotatable Bonds: 4
Polar Surface Area: 111.47Molecular Species: NEUTRALHBA: 10HBD: 1
#RO5 Violations: HBA (Lipinski): 10HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 6.77CX LogP: 1.27CX LogD: 1.19
Aromatic Rings: 2Heavy Atoms: 29QED Weighted: 0.77Np Likeness Score: -0.63

References

1. Abdel-Magid AF..  (2018)  ATR Inhibitors as Potential Treatment for Cancers.,  (4): [PMID:29670686] [10.1021/acsmedchemlett.8b00107]

Source