(S)-N-(1-hydroxypropan-2-yl)-7-oxo-5-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide

ID: ALA4084664

Chembl Id: CHEMBL4084664

PubChem CID: 137319668

Max Phase: Preclinical

Molecular Formula: C16H16N4O3

Molecular Weight: 312.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H](CO)NC(=O)c1cnn2c(O)cc(-c3ccccc3)nc12

Standard InChI:  InChI=1S/C16H16N4O3/c1-10(9-21)18-16(23)12-8-17-20-14(22)7-13(19-15(12)20)11-5-3-2-4-6-11/h2-8,10,21-22H,9H2,1H3,(H,18,23)/t10-/m0/s1

Standard InChI Key:  HXHYZXUIKFXLHE-JTQLQIEISA-N

Alternative Forms

1. Parent:

   

   ALA4084664

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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: 312.33

Molecular Weight (Monoisotopic): 312.1222

AlogP: 1.21

#Rotatable Bonds: 4

Polar Surface Area: 99.75

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.87

CX Basic pKa: 0.12

CX LogP: 1.27

CX LogD: 1.15

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.67

Np Likeness Score: -1.67

References

1. Hall J, Brault A, Vincent F, Weng S, Wang H, Dumlao D, Aulabaugh A, Aivazian D, Castro D, Chen M, Culp J, Dower K, Gardner J, Hawrylik S, Golenbock D, Hepworth D, Horn M, Jones L, Jones P, Latz E, Li J, Lin LL, Lin W, Lin D, Lovering F, Niljanskul N, Nistler R, Pierce B, Plotnikova O, Schmitt D, Shanker S, Smith J, Snyder W, Subashi T, Trujillo J, Tyminski E, Wang G, Wong J, Lefker B, Dakin L, Leach K..  (2017)  Discovery of PF-06928215 as a high affinity inhibitor of cGAS enabled by a novel fluorescence polarization assay.,  12  (9): [PMID:28934246] [10.1371/journal.pone.0184843]

Source

Source(1):

• Scientific Literature