ID: ALA5269884

Max Phase: Preclinical

Molecular Formula: C28H35F3N4O4S

Molecular Weight: 580.67

Representations

Canonical SMILES:  CCN(CC)S(=O)(=O)c1cc(C(=O)NC[C@@H]2CCCN2C(=O)C[C@H](N)[C@H]2CCc3cc(F)c(F)cc32)ccc1F

Standard InChI:  InChI=1S/C28H35F3N4O4S/c1-3-34(4-2)40(38,39)26-13-18(8-10-22(26)29)28(37)33-16-19-6-5-11-35(19)27(36)15-25(32)20-9-7-17-12-23(30)24(31)14-21(17)20/h8,10,12-14,19-20,25H,3-7,9,11,15-16,32H2,1-2H3,(H,33,37)/t19-,20-,25-/m0/s1

Standard InChI Key:  OVLNXCDTYXOMLX-RLSLOFABSA-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: 580.67

Molecular Weight (Monoisotopic): 580.2331

AlogP: 3.30

#Rotatable Bonds: 10

Polar Surface Area: 112.81

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.86

CX Basic pKa: 8.95

CX LogP: 2.75

CX LogD: 1.21

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.45

Np Likeness Score: -1.29

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