N-(1-((1-benzyl-1H-pyrazol-4-yl)methyl)azetidin-3-yl)-1-cyclopropyl-1H-1,2,3-triazole-4-carboxamide

ID: ALA5197760

Chembl Id: CHEMBL5197760

PubChem CID: 132220034

Max Phase: Preclinical

Molecular Formula: C20H23N7O

Molecular Weight: 377.45

Names and Identifiers

Canonical SMILES:  O=C(NC1CN(Cc2cnn(Cc3ccccc3)c2)C1)c1cn(C2CC2)nn1

Standard InChI:  InChI=1S/C20H23N7O/c28-20(19-14-27(24-23-19)18-6-7-18)22-17-12-25(13-17)9-16-8-21-26(11-16)10-15-4-2-1-3-5-15/h1-5,8,11,14,17-18H,6-7,9-10,12-13H2,(H,22,28)

Standard InChI Key:  SGVKMHGESLELKH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5197760

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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: 377.45

Molecular Weight (Monoisotopic): 377.1964

AlogP: 1.47

#Rotatable Bonds: 7

Polar Surface Area: 80.87

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.76

CX Basic pKa: 5.23

CX LogP: 1.73

CX LogD: 1.73

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.67

Np Likeness Score: -2.28

References

1. Zheng Q, Zhang W, Rao GW..  (2022)  Protein Lysine Methyltransferase SMYD2: A Promising Small Molecule Target for Cancer Therapy.,  65  (15.0): [PMID:35914250] [10.1021/acs.jmedchem.2c00325]

Source

Source(1):

• Scientific Literature