5,5'-(2,2'-(Piperazine-1,4-diyl)bis(acetyl))bis(5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one)-Bis(hydrotrifluoroacetate)

ID: ALA4092094

PubChem CID: 137655578

Max Phase: Preclinical

Molecular Formula: C38H32F6N6O8

Molecular Weight: 586.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1Nc2ccccc2N(C(=O)CN2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)c2ccccc21

Standard InChI:  InChI=1S/C34H30N6O4.2C2HF3O2/c41-31(39-27-13-5-1-9-23(27)33(43)35-25-11-3-7-15-29(25)39)21-37-17-19-38(20-18-37)22-32(42)40-28-14-6-2-10-24(28)34(44)36-26-12-4-8-16-30(26)40;2*3-2(4,5)1(6)7/h1-16H,17-22H2,(H,35,43)(H,36,44);2*(H,6,7)

Standard InChI Key:  GHGZEDCRCSFXDI-UHFFFAOYSA-N

Molfile:  

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M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 586.65

Molecular Weight (Monoisotopic): 586.2329

AlogP: 4.47

#Rotatable Bonds: 4

Polar Surface Area: 105.30

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.52

CX LogP: 3.14

CX LogD: 3.14

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.37

Np Likeness Score: -0.42

References

1. Pegoli A, She X, Wifling D, Hübner H, Bernhardt G, Gmeiner P, Keller M..  (2017)  Radiolabeled Dibenzodiazepinone-Type Antagonists Give Evidence of Dualsteric Binding at the M2 Muscarinic Acetylcholine Receptor.,  60  (8): [PMID:28388054] [10.1021/acs.jmedchem.6b01892]

Source

Source(1):

• Scientific Literature