ID: ALA3344397

Max Phase: Preclinical

Molecular Formula: C23H23N3

Molecular Weight: 341.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  C(=C/c1ccc2c(ccn2CCCCn2ccnc2)c1)\c1ccccc1

Standard InChI:  InChI=1S/C23H23N3/c1-2-6-20(7-3-1)8-9-21-10-11-23-22(18-21)12-16-26(23)15-5-4-14-25-17-13-24-19-25/h1-3,6-13,16-19H,4-5,14-15H2/b9-8+

Standard InChI Key:  GNNRQYAVMPWBHZ-CMDGGOBGSA-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: 341.46

Molecular Weight (Monoisotopic): 341.1892

AlogP: 5.49

#Rotatable Bonds: 7

Polar Surface Area: 22.75

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 6.53

CX LogP: 5.12

CX LogD: 5.08

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.32

Np Likeness Score: -1.06

References

1. Ferla S, Gomaa MS, Brancale A, Zhu J, Ochalek JT, DeLuca HF, Simons C..  (2014)  Novel styryl-indoles as small molecule inhibitors of 25-hydroxyvitamin D-24-hydroxylase (CYP24A1): Synthesis and biological evaluation.,  87  [PMID:25240094] [10.1016/j.ejmech.2014.09.035]

Source

Source(1):

• Scientific Literature