ID: ALA5198677

Max Phase: Preclinical

Molecular Formula: C24H23F3N6O2

Molecular Weight: 484.48

Representations

Canonical SMILES:  Cc1cc(-c2ccn3nc(N)c(C(=O)NC4CC4)c3n2)cc2c1C(=O)N([C@@H](C1CC1)C(F)(F)F)C2

Standard InChI:  InChI=1S/C24H23F3N6O2/c1-11-8-13(9-14-10-32(23(35)17(11)14)19(12-2-3-12)24(25,26)27)16-6-7-33-21(30-16)18(20(28)31-33)22(34)29-15-4-5-15/h6-9,12,15,19H,2-5,10H2,1H3,(H2,28,31)(H,29,34)/t19-/m0/s1

Standard InChI Key:  YCQMDAUPXZWSBO-IBGZPJMESA-N

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

Properties

Molecular Weight: 484.48

Molecular Weight (Monoisotopic): 484.1835

AlogP: 3.48

#Rotatable Bonds: 5

Polar Surface Area: 105.62

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.37

CX Basic pKa: 2.19

CX LogP: 4.00

CX LogD: 4.00

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.58

Np Likeness Score: -0.97

References

1. Mata G, Miles DH, Drew SL, Fournier J, Lawson KV, Mailyan AK, Sharif EU, Yan X, Beatty JW, Banuelos J, Chen J, Ginn E, Chen A, Gerrick KY, Pham AT, Wong K, Soni D, Dhanota P, Shaqfeh SG, Meleza C, Narasappa N, Singh H, Zhao X, Jin L, Schindler U, Walters MJ, Young SW, Walker NP, Leleti MR, Powers JP, Jeffrey JL..  (2022)  Design, Synthesis, and Structure-Activity Relationship Optimization of Pyrazolopyrimidine Amide Inhibitors of Phosphoinositide 3-Kinase γ (PI3Kγ).,  65  (2.0): [PMID:34672584] [10.1021/acs.jmedchem.1c01153]

Source

Source(1):

• Scientific Literature