ID: ALA595228

Max Phase: Preclinical

Molecular Formula: C26H46N2O

Molecular Weight: 402.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](CNCCN(C)C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C26H46N2O/c1-18(17-27-14-15-28(4)5)22-8-9-23-21-7-6-19-16-20(29)10-12-25(19,2)24(21)11-13-26(22,23)3/h7,18-20,22-24,27,29H,6,8-17H2,1-5H3/t18-,19+,20+,22-,23+,24+,25+,26-/m1/s1

Standard InChI Key:  JXDXVWAQRZGQJP-QSNVUPPFSA-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: 402.67

Molecular Weight (Monoisotopic): 402.3610

AlogP: 4.71

#Rotatable Bonds: 6

Polar Surface Area: 35.50

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.36

CX LogP: 4.03

CX LogD: 1.23

Aromatic Rings: 0

Heavy Atoms: 29

QED Weighted: 0.50

Np Likeness Score: 1.89

References

1. Renard D, Perruchon J, Giera M, Müller J, Bracher F..  (2009)  Side chain azasteroids and thiasteroids as sterol methyltransferase inhibitors in ergosterol biosynthesis.,  17  (23): [PMID:19833521] [10.1016/j.bmc.2009.09.037]

Source

Source(1):

• Scientific Literature