ID: ALA3659990

Max Phase: Preclinical

Molecular Formula: C22H20F2N6O2

Molecular Weight: 438.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccc2[nH]nc(-c3nc4ccc(N5CCOCC5)cc4[nH]3)c2c1)C1CC1(F)F

Standard InChI:  InChI=1S/C22H20F2N6O2/c23-22(24)11-15(22)21(31)25-12-1-3-16-14(9-12)19(29-28-16)20-26-17-4-2-13(10-18(17)27-20)30-5-7-32-8-6-30/h1-4,9-10,15H,5-8,11H2,(H,25,31)(H,26,27)(H,28,29)

Standard InChI Key:  PVMIBRDKTVSNOE-UHFFFAOYSA-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: 438.44

Molecular Weight (Monoisotopic): 438.1616

AlogP: 3.54

#Rotatable Bonds: 4

Polar Surface Area: 98.93

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.32

CX Basic pKa: 4.66

CX LogP: 2.77

CX LogD: 2.77

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.45

Np Likeness Score: -1.58

References

1.  (2013)  Substituted 3-(1H-benzo[d]imidazol-2-yl)-1H-indazole analogs as inhibitors of the PDK1 kinase, 

2. Chen T, Sorna V, Choi S, Call L, Bearss J, Carpenter K, Warner SL, Sharma S, Bearss DJ, Vankayalapati H..  (2017)  Fragment-based design, synthesis, biological evaluation, and SAR of 1H-benzo[d]imidazol-2-yl)-1H-indazol derivatives as potent PDK1 inhibitors.,  27  (24): [PMID:29150397] [10.1016/j.bmcl.2017.10.041]

Source

Source(2):

• Scientific Literature
• BindingDB Database