ID: ALA5281060

Max Phase: Preclinical

Molecular Formula: C21H10F2N6OS

Molecular Weight: 432.42

Representations

Canonical SMILES:  N#C/C=C/c1cc(F)c(Oc2nc(Nc3ccc(C#N)nc3)nc3ccsc23)c(F)c1

Standard InChI:  InChI=1S/C21H10F2N6OS/c22-15-8-12(2-1-6-24)9-16(23)18(15)30-20-19-17(5-7-31-19)28-21(29-20)27-14-4-3-13(10-25)26-11-14/h1-5,7-9,11H,(H,27,28,29)/b2-1+

Standard InChI Key:  BGNPXGGRHSRKNJ-OWOJBTEDSA-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: 432.42

Molecular Weight (Monoisotopic): 432.0605

AlogP: 5.31

#Rotatable Bonds: 5

Polar Surface Area: 107.51

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.29

CX Basic pKa: 0.96

CX LogP: 5.22

CX LogD: 5.22

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.43

Np Likeness Score: -1.43

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