1,3-dihydro-1-(1-((4-(6-phenyl-1H-imidazo[4,5-g]quinoxalin-7-yl)phenyl)methyl)-4-piperidinyl)-2H-benzimidazol-2-one trifluoroacetate salt hydrate

ID: ALA3819449

Chembl Id: CHEMBL3819449

PubChem CID: 135445677

Max Phase: Preclinical

Molecular Formula: C36H32F3N7O4

Molecular Weight: 551.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O.O=C(O)C(F)(F)F.O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4cc5nc[nH]c5cc4nc3-c3ccccc3)cc2)CC1

Standard InChI:  InChI=1S/C34H29N7O.C2HF3O2.H2O/c42-34-39-26-8-4-5-9-31(26)41(34)25-14-16-40(17-15-25)20-22-10-12-24(13-11-22)33-32(23-6-2-1-3-7-23)37-29-18-27-28(36-21-35-27)19-30(29)38-33;3-2(4,5)1(6)7;/h1-13,18-19,21,25H,14-17,20H2,(H,35,36)(H,39,42);(H,6,7);1H2

Standard InChI Key:  CRRPFKCJZALCLQ-UHFFFAOYSA-N

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: 551.65

Molecular Weight (Monoisotopic): 551.2434

AlogP: 6.32

#Rotatable Bonds: 5

Polar Surface Area: 95.49

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.82

CX Basic pKa: 7.65

CX LogP: 5.62

CX LogD: 5.17

Aromatic Rings: 7

Heavy Atoms: 42

QED Weighted: 0.26

Np Likeness Score: -1.02

References

1. Costa B, Dangate M, Vetro M, Donvito G, Gabrielli L, Amigoni L, Cassinelli G, Lanzi C, Ceriani M, De Gioia L, Filippi G, Cipolla L, Zaffaroni N, Perego P, Colombo D..  (2016)  Synthetic sulfoglycolipids targeting the serine-threonine protein kinase Akt.,  24  (16): [PMID:27316541] [10.1016/j.bmc.2016.05.031]

Source

Source(1):

• Scientific Literature