ID: ALA2336931

Max Phase: Preclinical

Molecular Formula: C27H45NO2

Molecular Weight: 415.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(CN[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@]3(C)[C@H]2O)cc1

Standard InChI:  InChI=1S/C27H45NO2/c1-19(2)8-7-9-20(3)23-14-16-27(5)25(29)24(15-17-26(23,27)4)28-18-21-10-12-22(30-6)13-11-21/h10-13,19-20,23-25,28-29H,7-9,14-18H2,1-6H3/t20-,23-,24+,25+,26-,27+/m1/s1

Standard InChI Key:  ZIUGFPRXGAUHOU-XOXNVLTOSA-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: 415.66

Molecular Weight (Monoisotopic): 415.3450

AlogP: 6.19

#Rotatable Bonds: 9

Polar Surface Area: 41.49

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: 9.24

CX LogP: 6.49

CX LogD: 4.66

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.50

Np Likeness Score: 1.15

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