ID: ALA2336933

Max Phase: Preclinical

Molecular Formula: C21H41NO

Molecular Weight: 323.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN[C@H]1CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@]2(C)[C@H]1O

Standard InChI:  InChI=1S/C21H41NO/c1-7-22-18-12-14-20(5)17(11-13-21(20,6)19(18)23)16(4)10-8-9-15(2)3/h15-19,22-23H,7-14H2,1-6H3/t16-,17-,18+,19+,20-,21+/m1/s1

Standard InChI Key:  BCTHGKAHKJKJRU-OUCVULTDSA-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: 323.57

Molecular Weight (Monoisotopic): 323.3188

AlogP: 5.00

#Rotatable Bonds: 7

Polar Surface Area: 32.26

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 10.22

CX LogP: 5.28

CX LogD: 2.60

Aromatic Rings: 0

Heavy Atoms: 23

QED Weighted: 0.69

Np Likeness Score: 1.97

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