ID: ALA5283259

Max Phase: Preclinical

Molecular Formula: C27H18N6OS

Molecular Weight: 474.55

Representations

Canonical SMILES:  Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)nc2)nc2sccc12

Standard InChI:  InChI=1S/C27H18N6OS/c1-16-11-20(19-5-3-18(13-28)4-6-19)12-17(2)24(16)34-25-23-9-10-35-26(23)33-27(32-25)31-22-8-7-21(14-29)30-15-22/h3-12,15H,1-2H3,(H,31,32,33)

Standard InChI Key:  JZRSEYPSXYBYGR-UHFFFAOYSA-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: 474.55

Molecular Weight (Monoisotopic): 474.1263

AlogP: 6.65

#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: 9.38

CX Basic pKa: 1.03

CX LogP: 7.06

CX LogD: 7.06

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.30

Np Likeness Score: -1.58

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