ID: ALA4290851

Max Phase: Preclinical

Molecular Formula: C32H45N3O4S

Molecular Weight: 567.80

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)CCNC(=O)c1cc(C(CC)(CC)c2ccc(OCS(=O)(=O)c3ccccc3)c(C)c2)cn1CC

Standard InChI:  InChI=1S/C32H45N3O4S/c1-7-32(8-2,27-22-29(35(11-5)23-27)31(36)33-19-20-34(9-3)10-4)26-17-18-30(25(6)21-26)39-24-40(37,38)28-15-13-12-14-16-28/h12-18,21-23H,7-11,19-20,24H2,1-6H3,(H,33,36)

Standard InChI Key:  WQAGUZXTQVTIRL-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: 567.80

Molecular Weight (Monoisotopic): 567.3131

AlogP: 5.80

#Rotatable Bonds: 15

Polar Surface Area: 80.64

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.04

CX LogP: 6.03

CX LogD: 4.39

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.25

Np Likeness Score: -1.20

References

1. Kang ZS, Wang C, Han XL, Wang B, Yuan HL, Hou SY, Hao MX, Du JJ, Li YY, Zhou AW, Zhang C..  (2018)  Sulfonyl-containing phenyl-pyrrolyl pentane analogues: Novel non-secosteroidal vitamin D receptor modulators with favorable physicochemical properties, pharmacokinetic properties and anti-tumor activity.,  157  [PMID:30193216] [10.1016/j.ejmech.2018.08.085]

Source

Source(1):

• Scientific Literature