N-((trans)-4-(((2-(cyclopropylamino)-6-(pyridin-2-yl)pyrimidin-4-yl)amino)methyl)cyclohexyl)-3-fluorobenzenesulfonamide

ID: ALA3341764

PubChem CID: 118716401

Max Phase: Preclinical

Molecular Formula: C26H31FN6O2S

Molecular Weight: 510.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=S(=O)(NC[C@H]1CC[C@H](CNc2cc(-c3ccccn3)nc(NC3CC3)n2)CC1)c1cccc(F)c1

Standard InChI:  InChI=1S/C26H31FN6O2S/c27-20-4-3-5-22(14-20)36(34,35)30-17-19-9-7-18(8-10-19)16-29-25-15-24(23-6-1-2-13-28-23)32-26(33-25)31-21-11-12-21/h1-6,13-15,18-19,21,30H,7-12,16-17H2,(H2,29,31,32,33)/t18-,19-

Standard InChI Key:  KPJUBLKWFCKCGT-WGSAOQKQSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA3341764

   ---

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: 510.64

Molecular Weight (Monoisotopic): 510.2213

AlogP: 4.45

#Rotatable Bonds: 10

Polar Surface Area: 108.90

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.36

CX Basic pKa: 5.39

CX LogP: 4.44

CX LogD: 4.43

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.37

Np Likeness Score: -1.71

References

1. Peukert S, Hughes R, Nunez J, He G, Yan Z, Jain R, Llamas L, Luchansky S, Carlson A, Liang G, Kunjathoor V, Pietropaolo M, Shapiro J, Castellana A, Wu X, Bose A..  (2014)  Discovery of 2-Pyridylpyrimidines as the First Orally Bioavailable GPR39 Agonists.,  5  (10): [PMID:25313322] [10.1021/ml500240d]

Source

Source(1):

• Scientific Literature