N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-4-[5-(4-fluorophenyl)-1H,2H-pyrazolo[1,5-a]pyrimidin-2-yl]thiophene-2-carboxamide

ID: ALA5269042

Chembl Id: CHEMBL5269042

Max Phase: Preclinical

Molecular Formula: C22H18F4N4OS

Molecular Weight: 462.47

Names and Identifiers

Canonical SMILES:  O=C(N[C@@H](C1CC1)C(F)(F)F)c1cc(C2C=C3N=C(c4ccc(F)cc4)C=CN3N2)cs1

Standard InChI:  InChI=1S/C22H18F4N4OS/c23-15-5-3-12(4-6-15)16-7-8-30-19(27-16)10-17(29-30)14-9-18(32-11-14)21(31)28-20(13-1-2-13)22(24,25)26/h3-11,13,17,20,29H,1-2H2,(H,28,31)/t17?,20-/m0/s1

Standard InChI Key:  GVNUZZFMGGXPMN-OZBJMMHXSA-N

Alternative Forms

1. Parent:

   

   ALA5269042

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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: 462.47

Molecular Weight (Monoisotopic): 462.1137

AlogP: 4.68

#Rotatable Bonds: 5

Polar Surface Area: 56.73

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.96

CX Basic pKa: 8.99

CX LogP: 4.38

CX LogD: 2.78

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.63

Np Likeness Score: -0.70

References

1. Ye W, Fan C, Fu K, Wang X, Lin J, Nian S, Liu C, Zhou W..  (2022)  The SAR and action mechanisms of autophagy inhibitors that eliminate drug resistance.,  244  [PMID:36283182] [10.1016/j.ejmech.2022.114846]

Source

Source(1):

• Scientific Literature