(S)-1,1,1,3,3,3-Hexafluoropropan-2-yl-7-((2)H3)-methoxy-9-oxo-11,12,13,13a-tetrahydro-9H-benzo[e]imidazo[5,1-c]pyrrolo[1,2-a][1,4]diazepine-1-carboxylate

ID: ALA4099255

PubChem CID: 137662311

Max Phase: Preclinical

Molecular Formula: C19H15F6N3O4

Molecular Weight: 463.33

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  [2H]C([2H])([2H])Oc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OC(C(F)(F)F)C(F)(F)F)ncn1-2

Standard InChI:  InChI=1S/C19H15F6N3O4/c1-31-9-4-5-11-10(7-9)15(29)27-6-2-3-12(27)14-13(26-8-28(11)14)16(30)32-17(18(20,21)22)19(23,24)25/h4-5,7-8,12,17H,2-3,6H2,1H3/t12-/m0/s1/i1D3

Standard InChI Key:  PZPBTWKJGGGPKC-JHFOHIRNSA-N

Molfile:  

     RDKit          2D

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   16.3412  -16.7719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   21.4110  -17.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.4874  -15.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9314  -16.3374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8686  -14.9088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2248  -18.8270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6399  -17.9095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6894  -14.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0066  -16.3917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2151  -17.8981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1335  -15.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0
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M  ISO  3   1   2   3   2  28   2
M  END

Associated Targets(Human)

Liver (3974 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HEK293 (82097 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HepG2 (196354 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BEAS-2B (690 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Liver (8163 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: 463.33Molecular Weight (Monoisotopic): 463.0967AlogP: 3.82#Rotatable Bonds: 3
Polar Surface Area: 73.66Molecular Species: NEUTRALHBA: 6HBD:
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 2.83CX LogP: 3.17CX LogD: 3.17
Aromatic Rings: 2Heavy Atoms: 32QED Weighted: 0.51Np Likeness Score: -0.36

References

1. Jahan R, Stephen MR, Forkuo GS, Kodali R, Guthrie ML, Nieman AN, Yuan NY, Zahn NM, Poe MM, Li G, Yu OB, Yocum GT, Emala CW, Stafford DC, Cook JM, Arnold LA..  (2017)  Optimization of substituted imidazobenzodiazepines as novel asthma treatments.,  126  [PMID:27915170] [10.1016/j.ejmech.2016.11.045]

Source