ID: ALA2336927

Max Phase: Preclinical

Molecular Formula: C24H41NO2

Molecular Weight: 375.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H](O)[C@@H](NCc3ccoc3)CC[C@]12C

Standard InChI:  InChI=1S/C24H41NO2/c1-17(2)7-6-8-18(3)20-9-12-24(5)22(26)21(10-13-23(20,24)4)25-15-19-11-14-27-16-19/h11,14,16-18,20-22,25-26H,6-10,12-13,15H2,1-5H3/t18-,20-,21+,22+,23-,24+/m1/s1

Standard InChI Key:  BDZTXNUVDKOFAO-APRANIPNSA-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: 375.60

Molecular Weight (Monoisotopic): 375.3137

AlogP: 5.78

#Rotatable Bonds: 8

Polar Surface Area: 45.40

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.66

CX LogP: 5.79

CX LogD: 4.52

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.61

Np Likeness Score: 1.54

References

1. König M, Müller C, Bracher F..  (2013)  Stereoselective synthesis of a new class of potent and selective inhibitors of human Δ8,7-sterol isomerase.,  21  (7): [PMID:23433667] [10.1016/j.bmc.2013.01.041]

Source

Source(1):

• Scientific Literature