ID: ALA5266197

Max Phase: Preclinical

Molecular Formula: C17H18ClF6N5O

Molecular Weight: 421.35

Representations

Canonical SMILES:  CC1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl

Standard InChI:  InChI=1S/C17H17F6N5O.ClH/c1-8-15-25-26-16(17(21,22)23)28(15)3-2-27(8)14(29)6-10(24)4-9-5-12(19)13(20)7-11(9)18;/h5,7-8,10H,2-4,6,24H2,1H3;1H/t8?,10-;/m1./s1

Standard InChI Key:  QYXSQTCNDFEYSX-JDXSOMNQSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 421.35

Molecular Weight (Monoisotopic): 421.1337

AlogP: 2.58

#Rotatable Bonds: 4

Polar Surface Area: 77.04

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.78

CX LogP: 1.83

CX LogD: 0.43

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.61

Np Likeness Score: -1.18

References

1. Kumar S, Mittal A, Mittal A..  (2021)  A review upon medicinal perspective and designing rationale of DPP-4 inhibitors.,  46  [PMID:34428715] [10.1016/j.bmc.2021.116354]

Source

Source(1):

• Scientific Literature