ID: ALA3355137

Max Phase: Preclinical

Molecular Formula: C25H29FN4O2

Molecular Weight: 436.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(-c2cc3c(cc2[C@@H]2CCN(C)C[C@@H]2C)N2C(=NNC(=O)[C@H]2C)CO3)c(F)c1

Standard InChI:  InChI=1S/C25H29FN4O2/c1-14-5-6-18(21(26)9-14)20-11-23-22(10-19(20)17-7-8-29(4)12-15(17)2)30-16(3)25(31)28-27-24(30)13-32-23/h5-6,9-11,15-17H,7-8,12-13H2,1-4H3,(H,28,31)/t15-,16+,17+/m0/s1

Standard InChI Key:  OLHCDKCSCFZGGI-GVDBMIGSSA-N

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

Properties

Molecular Weight: 436.53

Molecular Weight (Monoisotopic): 436.2275

AlogP: 3.89

#Rotatable Bonds: 2

Polar Surface Area: 57.17

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.02

CX Basic pKa: 9.29

CX LogP: 3.38

CX LogD: 1.77

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.78

Np Likeness Score: -0.20

References

1. George DM, Breinlinger EC, Argiriadi MA, Zhang Y, Wang J, Bansal-Pakala P, Duignan DB, Honore P, Lang Q, Mittelstadt S, Rundell L, Schwartz A, Sun J, Edmunds JJ..  (2015)  Optimized protein kinase Cθ (PKCθ) inhibitors reveal only modest anti-inflammatory efficacy in a rodent model of arthritis.,  58  (1): [PMID:25254961] [10.1021/jm5013006]

Source

Source(1):

• Scientific Literature