2-((4S)-1-(4-(((3R)-3-amino-1-(5-chloro-2-methoxypyridin-4-yl)piperidin-4-yl)oxy)phenyl)-4-methyl-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-yl)acetic acid

ID: ALA5280836

Chembl Id: CHEMBL5280836

Max Phase: Preclinical

Molecular Formula: C24H27ClF3N5O4

Molecular Weight: 541.96

Names and Identifiers

Canonical SMILES:  COc1cc(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)C4CC(=O)O)cc3)[C@H](N)C2)c(Cl)cn1

Standard InChI:  InChI=1S/C24H27ClF3N5O4/c1-13-18(10-22(34)35)33(31-23(13)24(26,27)28)14-3-5-15(6-4-14)37-20-7-8-32(12-17(20)29)19-9-21(36-2)30-11-16(19)25/h3-6,9,11,13,17-18,20H,7-8,10,12,29H2,1-2H3,(H,34,35)/t13-,17+,18?,20?/m0/s1

Standard InChI Key:  OEIDGWNYRJHLRQ-RKNFKSDXSA-N

Alternative Forms

1. Parent:

   

   ALA5280836

   ---

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

Calculated Properties

Molecular Weight: 541.96

Molecular Weight (Monoisotopic): 541.1704

AlogP: 3.95

#Rotatable Bonds: 7

Polar Surface Area: 113.51

Molecular Species: ZWITTERION

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.82

CX Basic pKa: 9.18

CX LogP: 2.15

CX LogD: 2.16

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.54

Np Likeness Score: -0.62

References

1. Kerru N, Singh-Pillay A, Awolade P, Singh P..  (2018)  Current anti-diabetic agents and their molecular targets: A review.,  152  [PMID:29751237] [10.1016/j.ejmech.2018.04.061]

Source

Source(1):

• Scientific Literature