(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-(3-(trifluoromethyl)phenylsulfonyl)pyrrolo[3,4-c]pyrazol-5(2H,4H,6H)-yl)tetrahydro-2H-pyran-3-amine

ID: ALA3736067

Chembl Id: CHEMBL3736067

PubChem CID: 127035375

Max Phase: Preclinical

Molecular Formula: C23H21F5N4O3S

Molecular Weight: 528.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)c4cccc(C(F)(F)F)c4)nc3C2)CO[C@@H]1c1cc(F)ccc1F

Standard InChI:  InChI=1S/C23H21F5N4O3S/c24-15-4-5-19(25)18(7-15)22-20(29)8-16(12-35-22)31-9-13-10-32(30-21(13)11-31)36(33,34)17-3-1-2-14(6-17)23(26,27)28/h1-7,10,16,20,22H,8-9,11-12,29H2/t16-,20+,22-/m1/s1

Standard InChI Key:  HECNNSAYFGDCAE-QGCDCVKKSA-N

Alternative Forms

1. Parent:

   

   ALA3736067

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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

Calculated Properties

Molecular Weight: 528.50

Molecular Weight (Monoisotopic): 528.1255

AlogP: 3.59

#Rotatable Bonds: 4

Polar Surface Area: 90.45

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.81

CX LogP: 3.09

CX LogD: 1.67

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.52

Np Likeness Score: -1.02

References

1. Chen P, Feng D, Qian X, Apgar J, Wilkening R, Kuethe JT, Gao YD, Scapin G, Cox J, Doss G, Eiermann G, He H, Li X, Lyons KA, Metzger J, Petrov A, Wu JK, Xu S, Weber AE, Yan Y, Roy RS, Biftu T..  (2015)  Structure-activity-relationship of amide and sulfonamide analogs of omarigliptin.,  25  (24): [PMID:26546218] [10.1016/j.bmcl.2015.10.070]

Source

Source(1):

• Scientific Literature