ID: ALA2336929

Max Phase: Preclinical

Molecular Formula: C26H41Cl2NO

Molecular Weight: 454.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H](O)[C@@H](NCc3ccc(Cl)cc3Cl)CC[C@]12C

Standard InChI:  InChI=1S/C26H41Cl2NO/c1-17(2)7-6-8-18(3)21-11-13-26(5)24(30)23(12-14-25(21,26)4)29-16-19-9-10-20(27)15-22(19)28/h9-10,15,17-18,21,23-24,29-30H,6-8,11-14,16H2,1-5H3/t18-,21-,23+,24+,25-,26+/m1/s1

Standard InChI Key:  QLBCKJMQAOAUPS-UBDPOSNJSA-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: 454.53

Molecular Weight (Monoisotopic): 453.2565

AlogP: 7.49

#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: 8.51

CX LogP: 7.86

CX LogD: 6.71

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.43

Np Likeness Score: 0.77

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