2-(5,8-Dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl)-1-[(2S)-2-methyl-2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-1-yl]ethan-1-one

ID: ALA4459939

Chembl Id: CHEMBL4459939

PubChem CID: 155527485

Max Phase: Preclinical

Molecular Formula: C19H19N7O

Molecular Weight: 361.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ncc(C)n2nc(CC(=O)N3c4nc5ccccc5n4C[C@@H]3C)nc12

Standard InChI:  InChI=1S/C19H19N7O/c1-11-9-20-13(3)18-22-16(23-26(11)18)8-17(27)25-12(2)10-24-15-7-5-4-6-14(15)21-19(24)25/h4-7,9,12H,8,10H2,1-3H3/t12-/m0/s1

Standard InChI Key:  AARRAQHMWVXNTL-LBPRGKRZSA-N

Alternative Forms

1. Parent:

   

   ALA4459939

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 361.41

Molecular Weight (Monoisotopic): 361.1651

AlogP: 2.07

#Rotatable Bonds: 2

Polar Surface Area: 81.21

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.22

CX LogP: 2.57

CX LogD: 2.57

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.55

Np Likeness Score: -1.49

References

1. Chino A, Honda S, Morita M, Yonezawa K, Hamaguchi W, Amano Y, Moriguchi H, Yamazaki M, Aota M, Tomishima M, Masuda N..  (2019)  Synthesis, SAR study, and biological evaluation of novel 2,3-dihydro-1H-imidazo[1,2-a]benzimidazole derivatives as phosphodiesterase 10A inhibitors.,  27  (16): [PMID:31301949] [10.1016/j.bmc.2019.07.010]

Source

Source(1):

• Scientific Literature