ID: ALA4288947

Max Phase: Preclinical

Molecular Formula: C27H43N3O2S

Molecular Weight: 473.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)CCNC(=O)c1ccc(C(CC)(CC)c2ccc(OCSC)c(C)c2)n1CC

Standard InChI:  InChI=1S/C27H43N3O2S/c1-8-27(9-2,22-13-15-24(21(6)19-22)32-20-33-7)25-16-14-23(30(25)12-5)26(31)28-17-18-29(10-3)11-4/h13-16,19H,8-12,17-18,20H2,1-7H3,(H,28,31)

Standard InChI Key:  VVNHJQNOXRZEDR-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: 473.73

Molecular Weight (Monoisotopic): 473.3076

AlogP: 5.69

#Rotatable Bonds: 14

Polar Surface Area: 46.50

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.04

CX LogP: 5.90

CX LogD: 4.25

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.36

Np Likeness Score: -1.17

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