4'-((5-fluoro-6-(trifluoromethyl)-1H-benzo[d]imidazol-2-yl)(1-(isopropylsulfonylmethyl)piperidin-4-ylidene)methyl)biphenyl-3-carbonitrile

ID: ALA4460423

Chembl Id: CHEMBL4460423

PubChem CID: 155527803

Max Phase: Preclinical

Molecular Formula: C31H28F4N4O2S

Molecular Weight: 596.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)S(=O)(=O)CN1CCC(=C(c2ccc(-c3cccc(C#N)c3)cc2)c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)CC1

Standard InChI:  InChI=1S/C31H28F4N4O2S/c1-19(2)42(40,41)18-39-12-10-23(11-13-39)29(22-8-6-21(7-9-22)24-5-3-4-20(14-24)17-36)30-37-27-15-25(31(33,34)35)26(32)16-28(27)38-30/h3-9,14-16,19H,10-13,18H2,1-2H3,(H,37,38)

Standard InChI Key:  NKRVVRCTBQTZFK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4460423

   ---

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: 596.65

Molecular Weight (Monoisotopic): 596.1869

AlogP: 6.94

#Rotatable Bonds: 6

Polar Surface Area: 89.85

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.09

CX Basic pKa: 5.10

CX LogP: 5.92

CX LogD: 5.92

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.24

Np Likeness Score: -1.17

References

1. Helal MA, Chittiboyina AG, Avery MA..  (2019)  Identification of a new small molecule chemotype of Melanin Concentrating Hormone Receptor-1 antagonists using pharmacophore-based virtual screening.,  29  (24): [PMID:31678007] [10.1016/j.bmcl.2019.126741]

Source

Source(1):

• Scientific Literature