1-(3'-(1-(2-morpholinoethyl)-1H-pyrazol-3-yl)-[1,1'-biphenyl]-3-yl)ethan-1-one

ID: ALA5277988

Chembl Id: CHEMBL5277988

Max Phase: Preclinical

Molecular Formula: C23H25N3O2

Molecular Weight: 375.47

Names and Identifiers

Canonical SMILES:  CC(=O)c1cccc(-c2cccc(-c3ccn(CCN4CCOCC4)n3)c2)c1

Standard InChI:  InChI=1S/C23H25N3O2/c1-18(27)19-4-2-5-20(16-19)21-6-3-7-22(17-21)23-8-9-26(24-23)11-10-25-12-14-28-15-13-25/h2-9,16-17H,10-15H2,1H3

Standard InChI Key:  SLRQICGVSRRRDI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5277988

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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: 375.47

Molecular Weight (Monoisotopic): 375.1947

AlogP: 3.75

#Rotatable Bonds: 6

Polar Surface Area: 47.36

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.00

CX LogP: 3.44

CX LogD: 3.29

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.62

Np Likeness Score: -1.57

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