ID: ALA4081152

Max Phase: Preclinical

Molecular Formula: C23H22Cl2N4O2S

Molecular Weight: 489.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)c1cccc2c(S(=O)(=O)NC(Cn3ccnc3)c3ccc(Cl)cc3Cl)cccc12

Standard InChI:  InChI=1S/C23H22Cl2N4O2S/c1-28(2)22-7-3-6-18-17(22)5-4-8-23(18)32(30,31)27-21(14-29-12-11-26-15-29)19-10-9-16(24)13-20(19)25/h3-13,15,21,27H,14H2,1-2H3

Standard InChI Key:  IKZNOPCOTMWDLP-UHFFFAOYSA-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: 489.43

Molecular Weight (Monoisotopic): 488.0841

AlogP: 5.13

#Rotatable Bonds: 7

Polar Surface Area: 67.23

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.25

CX Basic pKa: 6.78

CX LogP: 4.80

CX LogD: 4.73

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.39

Np Likeness Score: -1.62

References

1. Taban IM, Zhu J, DeLuca HF, Simons C..  (2017)  Analysis of the binding sites of vitamin D 1α-hydroxylase (CYP27B1) and vitamin D 24-hydroxylase (CYP24A1) for the design of selective CYP24A1 inhibitors: Homology modelling, molecular dynamics simulations and identification of key binding requirements.,  25  (20): [PMID:28886997] [10.1016/j.bmc.2017.08.036]

Source

Source(1):

• Scientific Literature