ID: ALA4128368

Max Phase: Preclinical

Molecular Formula: C24H21F4N3O2S

Molecular Weight: 491.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S(=O)(N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1)C(F)(F)F

Standard InChI:  InChI=1S/C24H21F4N3O2S/c25-22-16-19(15-21(17-22)20-7-9-29-10-8-20)2-1-18-3-5-23(6-4-18)30-11-13-31(14-12-30)34(32,33)24(26,27)28/h1-10,15-17H,11-14H2/b2-1+

Standard InChI Key:  YWPJEUFWPODNLT-OWOJBTEDSA-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: 491.51

Molecular Weight (Monoisotopic): 491.1291

AlogP: 5.03

#Rotatable Bonds: 5

Polar Surface Area: 53.51

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.94

CX LogP: 5.67

CX LogD: 5.67

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.37

Np Likeness Score: -0.98

References

1. Blass BE, Iyer P, Abou-Gharbia M, Childers WE, Gordon JC, Ramanjulu M, Morton G, Arumugam P, Boruwa J, Ellingboe J, Mitra S, Reddy Nimmareddy R, Paliwal S, Rajasekhar J, Shivakumar S, Srivastava P, Tangirala RS, Venkataramanaiah K, Bobbala R, Yanamandra M, Krishnakanth Reddy L..  (2018)  Design and synthesis of functionalized piperazin-1yl-(E)-stilbenes as inhibitors of 17α-hydroxylase-C17,20-lyase (Cyp17).,  28  (13): [PMID:29803730] [10.1016/j.bmcl.2018.05.040]

2.  (2016)  Novel cytochrome p450 inhibitors and their method of use, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data