ID: ALA2337343

Max Phase: Preclinical

Molecular Formula: C27H45NO

Molecular Weight: 399.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cccc(N[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@]3(C)[C@H]2O)c1C

Standard InChI:  InChI=1S/C27H45NO/c1-18(2)10-8-12-20(4)22-14-16-27(7)25(29)24(15-17-26(22,27)6)28-23-13-9-11-19(3)21(23)5/h9,11,13,18,20,22,24-25,28-29H,8,10,12,14-17H2,1-7H3/t20-,22-,24+,25+,26-,27+/m1/s1

Standard InChI Key:  LAYFRXFEQNCPGG-OXSGQLDCSA-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: 399.66

Molecular Weight (Monoisotopic): 399.3501

AlogP: 7.12

#Rotatable Bonds: 7

Polar Surface Area: 32.26

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.18

CX LogP: 7.59

CX LogD: 7.59

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.51

Np Likeness Score: 1.01

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