5-[(2,3-ditritiopropanoylamino)methyl]-N1,N3-bis[2-[3-[1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]-4-piperidyl]butyl]imidazol-4-yl]propanoylamino]ethyl]benzene-1,3-dicarboxamide Tetrakis(hydrotrifluoroacetate)

ID: ALA4089543

PubChem CID: 137643254

Max Phase: Preclinical

Molecular Formula: C84H95F12N15O17

Molecular Weight: 1358.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[3H]CC([3H])C(=O)NCc1cc(C(=O)NCCNC(=O)CCc2cn(CCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc54)CC3)cn2)cc(C(=O)NCCNC(=O)CCc2cn(CCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc54)CC3)cn2)c1

Standard InChI:  InChI=1S/C76H91N15O9.4C2HF3O2/c1-2-68(92)81-46-55-43-56(73(97)79-35-33-77-69(93)27-25-58-47-88(51-82-58)37-13-11-15-53-29-39-86(40-30-53)49-71(95)90-64-21-7-3-17-60(64)75(99)84-62-19-5-9-23-66(62)90)45-57(44-55)74(98)80-36-34-78-70(94)28-26-59-48-89(52-83-59)38-14-12-16-54-31-41-87(42-32-54)50-72(96)91-65-22-8-4-18-61(65)76(100)85-63-20-6-10-24-67(63)91;4*3-2(4,5)1(6)7/h3-10,17-24,43-45,47-48,51-54H,2,11-16,25-42,46,49-50H2,1H3,(H,77,93)(H,78,94)(H,79,97)(H,80,98)(H,81,92)(H,84,99)(H,85,100);4*(H,6,7)/i1T,2T;;;;

Standard InChI Key:  VQYRIMDBHKNCQV-WBWPUUECSA-N

Molfile:  

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M  ISO  2 105   3 107   3
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: 1358.66

Molecular Weight (Monoisotopic): 1357.7124

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

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