ID: ALA2331611

Max Phase: Preclinical

Molecular Formula: C24H40INO2

Molecular Weight: 501.49

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(I)o3)CC[C@]12C

Standard InChI:  InChI=1S/C24H40INO2/c1-16(2)7-6-8-17(3)19-11-13-24(5)22(27)20(12-14-23(19,24)4)26-15-18-9-10-21(25)28-18/h9-10,16-17,19-20,22,26-27H,6-8,11-15H2,1-5H3/t17-,19-,20+,22+,23-,24+/m1/s1

Standard InChI Key:  PWVPUSOWIGEZGE-FTPLKRJMSA-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: 501.49

Molecular Weight (Monoisotopic): 501.2104

AlogP: 6.38

#Rotatable Bonds: 8

Polar Surface Area: 45.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.36

CX LogP: 6.66

CX LogD: 5.65

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.41

Np Likeness Score: 1.07

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