4-(4,5,5-Trimethyl-2-(6-methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)phenol

ID: ALA4277021

Chembl Id: CHEMBL4277021

PubChem CID: 145984166

Max Phase: Preclinical

Molecular Formula: C21H23N3O

Molecular Weight: 333.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(-c2nn3c(c2-c2ccc(O)cc2)C(C)C(C)(C)C3)n1

Standard InChI:  InChI=1S/C21H23N3O/c1-13-6-5-7-17(22-13)19-18(15-8-10-16(25)11-9-15)20-14(2)21(3,4)12-24(20)23-19/h5-11,14,25H,12H2,1-4H3

Standard InChI Key:  ZZIVQVAUEFGMNM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4277021

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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: 333.44

Molecular Weight (Monoisotopic): 333.1841

AlogP: 4.77

#Rotatable Bonds: 2

Polar Surface Area: 50.94

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.56

CX Basic pKa: 1.83

CX LogP: 4.43

CX LogD: 4.43

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.73

Np Likeness Score: -0.04

References

1. Řezníčková E, Tenora L, Pospíšilová P, Galeta J, Jorda R, Berka K, Majer P, Potáček M, Kryštof V..  (2017)  ALK5 kinase inhibitory activity and synthesis of 2,3,4-substituted 5,5-dimethyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazoles.,  127  [PMID:28135685] [10.1016/j.ejmech.2017.01.018]

Source

Source(1):

• Scientific Literature