4-(3-(1-(2-(dimethylamino)ethyl)-1H-pyrazol-3-yl)phenyl)-N,N,5,6-tetramethylpyrimidin-2-amine

ID: ALA5286913

Chembl Id: CHEMBL5286913

Max Phase: Preclinical

Molecular Formula: C21H28N6

Molecular Weight: 364.50

Names and Identifiers

Canonical SMILES:  Cc1nc(N(C)C)nc(-c2cccc(-c3ccn(CCN(C)C)n3)c2)c1C

Standard InChI:  InChI=1S/C21H28N6/c1-15-16(2)22-21(26(5)6)23-20(15)18-9-7-8-17(14-18)19-10-11-27(24-19)13-12-25(3)4/h7-11,14H,12-13H2,1-6H3

Standard InChI Key:  SVOZAMOPQXHFML-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5286913

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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: 364.50

Molecular Weight (Monoisotopic): 364.2375

AlogP: 3.25

#Rotatable Bonds: 6

Polar Surface Area: 50.08

Molecular Species: BASE

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.68

CX LogP: 3.99

CX LogD: 2.70

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.67

Np Likeness Score: -1.72

References

1. Lang A, Isigkeit L, Schubert-Zsilavecz M, Merk D..  (2021)  The Medicinal Chemistry and Therapeutic Potential of LRH-1 Modulators.,  64  (23.0): [PMID:34839661] [10.1021/acs.jmedchem.1c01663]

Source

Source(1):

• Scientific Literature