ID: ALA2434990

Max Phase: Preclinical

Molecular Formula: C28H44N2O4

Molecular Weight: 472.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCn1c(C(=O)N[C@@H](C)CO)ccc1C(CC)(CC)c1ccc(OCC(O)C(C)(C)C)c(C)c1

Standard InChI:  InChI=1S/C28H44N2O4/c1-9-28(10-2,24-15-13-22(30(24)11-3)26(33)29-20(5)17-31)21-12-14-23(19(4)16-21)34-18-25(32)27(6,7)8/h12-16,20,25,31-32H,9-11,17-18H2,1-8H3,(H,29,33)/t20-,25?/m0/s1

Standard InChI Key:  SLBBZSWGKDNDJZ-JINQPTGOSA-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: 472.67

Molecular Weight (Monoisotopic): 472.3301

AlogP: 4.82

#Rotatable Bonds: 11

Polar Surface Area: 83.72

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.90

CX Basic pKa:

CX LogP: 5.19

CX LogD: 5.19

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.44

Np Likeness Score: -0.47

References

1. Shen W, Xue J, Zhao Z, Zhang C..  (2013)  Novel nonsecosteroidal VDR agonists with phenyl-pyrrolyl pentane skeleton.,  69  [PMID:24099996] [10.1016/j.ejmech.2013.09.015]

2. Ge Z, Hao M, Xu M, Su Z, Kang Z, Xue L, Zhang C..  (2016)  Novel nonsecosteroidal VDR ligands with phenyl-pyrrolyl pentane skeleton for cancer therapy.,  107  [PMID:26562542] [10.1016/j.ejmech.2015.10.042]

3. 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