ID: ALA4796070

Max Phase: Preclinical

Molecular Formula: C25H26F2N4O3

Molecular Weight: 468.50

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@H]1C[C@@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ccc2N)C[C@@H](O)[C@]1(C)O

Standard InChI:  InChI=1S/C25H26F2N4O3/c1-13-10-14(11-21(32)25(13,2)34)15-8-9-29-12-20(15)31-24(33)23-18(28)6-7-19(30-23)22-16(26)4-3-5-17(22)27/h3-9,12-14,21,32,34H,10-11,28H2,1-2H3,(H,31,33)/t13-,14+,21+,25+/m0/s1

Standard InChI Key:  YSQICYAVGRGRCW-CPBVFMMISA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 468.50

Molecular Weight (Monoisotopic): 468.1973

AlogP: 3.88

#Rotatable Bonds: 4

Polar Surface Area: 121.36

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.59

CX Basic pKa: 4.97

CX LogP: 3.45

CX LogD: 3.45

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.46

Np Likeness Score: -0.07

References

1. Han W,Ding Y,Chen Z,Langowski JL,Bellamacina C,Rico A,Nishiguchi GA,Lan J,Atallah G,Lindvall M,Lin S,Zang R,Feucht P,Zavorotinskaya T,Dai Y,Garcia P,Burger MT.  (2020)  Synthesis and Structure-Activity Relationship of Tetra-Substituted Cyclohexyl Diol Inhibitors of Proviral Insertion of Moloney Virus (PIM) Kinases.,  63  (23.0): [PMID:33258605] [10.1021/acs.jmedchem.0c01279]

Source

Source(1):

• Scientific Literature