N-(3-Chloro-4-fluorophenyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-methylpyrimidin-4-amine

ID: ALA5078247

Chembl Id: CHEMBL5078247

Cas Number: 1019106-73-0

PubChem CID: 16800218

Max Phase: Preclinical

Molecular Formula: C16H15ClFN5

Molecular Weight: 331.78

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(Nc2ccc(F)c(Cl)c2)nc(-n2nc(C)cc2C)n1

Standard InChI:  InChI=1S/C16H15ClFN5/c1-9-7-15(20-12-4-5-14(18)13(17)8-12)21-16(19-9)23-11(3)6-10(2)22-23/h4-8H,1-3H3,(H,19,20,21)

Standard InChI Key:  LBSKGGZCJBHZET-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5078247

   KCa2 channel modulator 1

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 331.78

Molecular Weight (Monoisotopic): 331.1000

AlogP: 4.12

#Rotatable Bonds: 3

Polar Surface Area: 55.63

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.42

CX LogP: 4.06

CX LogD: 4.06

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.78

Np Likeness Score: -2.77

References

1. El-Sayed NS, Nam YW, Egorova PA, Nguyen HM, Orfali R, Rahman MA, Yang G, Wulff H, Bezprozvanny I, Parang K, Zhang M..  (2022)  Structure-Activity Relationship Study of Subtype-Selective Positive Modulators of K_Ca2 Channels.,  65  (1.0): [PMID:34962403] [10.1021/acs.jmedchem.1c01473]

Source

Source(1):

• Scientific Literature