ID: ALA2336926

Max Phase: Preclinical

Molecular Formula: C26H42ClNO

Molecular Weight: 420.08

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H](O)[C@@H](NCc3cccc(Cl)c3)CC[C@]12C

Standard InChI:  InChI=1S/C26H42ClNO/c1-18(2)8-6-9-19(3)22-12-14-26(5)24(29)23(13-15-25(22,26)4)28-17-20-10-7-11-21(27)16-20/h7,10-11,16,18-19,22-24,28-29H,6,8-9,12-15,17H2,1-5H3/t19-,22-,23+,24+,25-,26+/m1/s1

Standard InChI Key:  XLTRIZPFRLTWED-XZNOJURMSA-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: 420.08

Molecular Weight (Monoisotopic): 419.2955

AlogP: 6.84

#Rotatable Bonds: 8

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: 9.16

CX LogP: 7.25

CX LogD: 5.50

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.48

Np Likeness Score: 0.86

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