2-fluoro-4-((4-((4'-fluoro-3,5-dimethyl-[1,1'-biphenyl]-4-yl)oxy)thieno[2,3-d]pyrimidin-2-yl)amino)benzonitrile

ID: ALA5282042

Chembl Id: CHEMBL5282042

Max Phase: Preclinical

Molecular Formula: C27H18F2N4OS

Molecular Weight: 484.53

Names and Identifiers

Canonical SMILES:  Cc1cc(-c2ccc(F)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)c(F)c2)nc2sccc12

Standard InChI:  InChI=1S/C27H18F2N4OS/c1-15-11-19(17-3-6-20(28)7-4-17)12-16(2)24(15)34-25-22-9-10-35-26(22)33-27(32-25)31-21-8-5-18(14-30)23(29)13-21/h3-13H,1-2H3,(H,31,32,33)

Standard InChI Key:  VDVOCFRJFHPUAE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5282042

   ---

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

Calculated Properties

Molecular Weight: 484.53

Molecular Weight (Monoisotopic): 484.1169

AlogP: 7.66

#Rotatable Bonds: 5

Polar Surface Area: 70.83

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.24

CX Basic pKa: 0.65

CX LogP: 8.32

CX LogD: 8.32

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.28

Np Likeness Score: -1.83

References

1. Sun Y, Zhou Z, Feng D, Jing L, Zhao F, Wang Z, Zhang T, Lin H, Song H, De Clercq E, Pannecouque C, Zhan P, Liu X, Kang D..  (2022)  Lead Optimization and Avoidance of Metabolic-perturbing Motif Developing Novel Diarylpyrimidines as Potent HIV-1 NNRTIs.,  65  (23.0): [PMID:36411036] [10.1021/acs.jmedchem.2c00576]

Source

Source(1):

• Scientific Literature