2-(3-tert-butyl-1-phenyl-1H-pyrazol-5-ylamino)-2-oxoethyl 4-(1H-tetrazol-1-yl)benzoate

ID: ALA4447685

Chembl Id: CHEMBL4447685

PubChem CID: 16276659

Max Phase: Preclinical

Molecular Formula: C23H23N7O3

Molecular Weight: 445.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1cc(NC(=O)COC(=O)c2ccc(-n3cnnn3)cc2)n(-c2ccccc2)n1

Standard InChI:  InChI=1S/C23H23N7O3/c1-23(2,3)19-13-20(30(26-19)18-7-5-4-6-8-18)25-21(31)14-33-22(32)16-9-11-17(12-10-16)29-15-24-27-28-29/h4-13,15H,14H2,1-3H3,(H,25,31)

Standard InChI Key:  PRZQRZSCFWKYBL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4447685

   2-[(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)amino]-2-oxoethyl 4-(1H-tetrazol-1-yl)benzoate

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: 445.48

Molecular Weight (Monoisotopic): 445.1862

AlogP: 2.94

#Rotatable Bonds: 6

Polar Surface Area: 116.82

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.21

CX Basic pKa: 1.97

CX LogP: 4.03

CX LogD: 4.03

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.45

Np Likeness Score: -2.38

References

1. Subramanian G, Bowen SJ, Zhu Y, Roush N, Zachary T, Javens C, Williams T, Janssen A, Gonzales A..  (2019)  Type 2 inhibitor leads of human tropomyosin receptor kinase (hTrkA).,  29  (19): [PMID:31444087] [10.1016/j.bmcl.2019.126624]

Source

Source(1):

• Scientific Literature