ID: ALA3344396

Max Phase: Preclinical

Molecular Formula: C22H21N3

Molecular Weight: 327.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  C(=C/c1ccc2c(ccn2CCCn2ccnc2)c1)\c1ccccc1

Standard InChI:  InChI=1S/C22H21N3/c1-2-5-19(6-3-1)7-8-20-9-10-22-21(17-20)11-15-25(22)14-4-13-24-16-12-23-18-24/h1-3,5-12,15-18H,4,13-14H2/b8-7+

Standard InChI Key:  QLAVBERHXIFWTE-BQYQJAHWSA-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: 327.43

Molecular Weight (Monoisotopic): 327.1735

AlogP: 5.10

#Rotatable Bonds: 6

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: 4.60

CX LogD: 4.56

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.45

Np Likeness Score: -1.10

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