ID: ALA3127990

Max Phase: Preclinical

Molecular Formula: C18H16F4N4OS

Molecular Weight: 412.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1csc(-c2ccc(C(F)(F)F)cc2)n1

Standard InChI:  InChI=1S/C18H16F4N4OS/c19-12-5-14(7-23)26(8-12)17(27)15(24)6-13-9-28-16(25-13)10-1-3-11(4-2-10)18(20,21)22/h1-4,9,12,14-15H,5-6,8,24H2/t12-,14-,15-/m0/s1

Standard InChI Key:  QRKCVWGQETXBTO-QEJZJMRPSA-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

Properties

Molecular Weight: 412.41

Molecular Weight (Monoisotopic): 412.0981

AlogP: 3.16

#Rotatable Bonds: 4

Polar Surface Area: 83.01

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.76

CX LogP: 2.21

CX LogD: 1.69

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.78

Np Likeness Score: -1.18

References

1. Ji X, Su M, Wang J, Deng G, Deng S, Li Z, Tang C, Li J, Li J, Zhao L, Jiang H, Liu H..  (2014)  Design, synthesis and biological evaluation of hetero-aromatic moieties substituted pyrrole-2-carbonitrile derivatives as dipeptidyl peptidase IV inhibitors.,  75  [PMID:24531224] [10.1016/j.ejmech.2014.01.021]

Source

Source(1):

• Scientific Literature