SID14729079

ID: ALA1507034

Chembl Id: CHEMBL1507034

Cas Number: 477886-49-0

PubChem CID: 3724239

Max Phase: Preclinical

Molecular Formula: C24H19ClN2O2

Molecular Weight: 402.88

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(=O)N2CCN3C(=O)c4ccccc4C23c2ccc(Cl)cc2)cc1

Standard InChI:  InChI=1S/C24H19ClN2O2/c1-16-6-8-17(9-7-16)22(28)26-14-15-27-23(29)20-4-2-3-5-21(20)24(26,27)18-10-12-19(25)13-11-18/h2-13H,14-15H2,1H3

Standard InChI Key:  XOCSVAZNXJAYRP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1507034

   9b-(4-chlorophenyl)-1-(4-methylbenzoyl)-1,2,3,9b-tetrahydro-5H-imidazo[2,1-a]isoindol-5-one

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: 402.88

Molecular Weight (Monoisotopic): 402.1135

AlogP: 4.46

#Rotatable Bonds: 2

Polar Surface Area: 40.62

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.35

CX LogD: 5.35

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.63

Np Likeness Score: -0.50

References

1. PubChem BioAssay data set, 

2. Gentry PR, Kokubo M, Bridges TM, Kett NR, Harp JM, Cho HP, Smith E, Chase P, Hodder PS, Niswender CM, Daniels JS, Conn PJ, Wood MR, Lindsley CW..  (2013)  Discovery of the first M5-selective and CNS penetrant negative allosteric modulator (NAM) of a muscarinic acetylcholine receptor: (S)-9b-(4-chlorophenyl)-1-(3,4-difluorobenzoyl)-2,3-dihydro-1H-imidazo[2,1-a]isoindol-5(9bH)-one (ML375).,  56  (22): [PMID:24164599] [10.1021/jm4013246]

3. Bond S, Draffan AG, Fenner JE, Lambert J, Lim CY, Lin B, Luttick A, Mitchell JP, Morton CJ, Nearn RH, Sanford V, Stanislawski PC, Tucker SP..  (2015)  The discovery of 1,2,3,9b-tetrahydro-5H-imidazo[2,1-a]isoindol-5-ones as a new class of respiratory syncytial virus (RSV) fusion inhibitors. Part 1.,  25  (4): [PMID:25595682] [10.1016/j.bmcl.2014.11.018]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays