ID: ALA2337342

Max Phase: Preclinical

Molecular Formula: C25H47NO2

Molecular Weight: 393.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H](O)[C@@H](N3C(C)COCC3C)CC[C@]12C

Standard InChI:  InChI=1S/C25H47NO2/c1-17(2)9-8-10-18(3)21-11-13-25(7)23(27)22(12-14-24(21,25)6)26-19(4)15-28-16-20(26)5/h17-23,27H,8-16H2,1-7H3/t18-,19?,20?,21-,22+,23+,24-,25+/m1/s1

Standard InChI Key:  SVKYGVDORTVLKD-OJPWQGTKSA-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: 393.66

Molecular Weight (Monoisotopic): 393.3607

AlogP: 5.50

#Rotatable Bonds: 6

Polar Surface Area: 32.70

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.63

CX LogP: 5.92

CX LogD: 4.67

Aromatic Rings: 0

Heavy Atoms: 28

QED Weighted: 0.65

Np Likeness Score: 1.64

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