ID: ALA2440126

Max Phase: Preclinical

Molecular Formula: C26H38N2O5

Molecular Weight: 458.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)/C(CN[C@H]1C[C@]2(C)[C@@H](C(C)=O)CC[C@H]2[C@@H]2CCC3=CC(=O)CC[C@]3(C)[C@H]21)=N\O

Standard InChI:  InChI=1S/C26H38N2O5/c1-5-33-24(31)22(28-32)14-27-21-13-26(4)19(15(2)29)8-9-20(26)18-7-6-16-12-17(30)10-11-25(16,3)23(18)21/h12,18-21,23,27,32H,5-11,13-14H2,1-4H3/b28-22-/t18-,19+,20-,21-,23+,25-,26+/m0/s1

Standard InChI Key:  FBPRINXJBVCWRI-SVMSQMNBSA-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: 458.60

Molecular Weight (Monoisotopic): 458.2781

AlogP: 3.68

#Rotatable Bonds: 6

Polar Surface Area: 105.06

Molecular Species: ZWITTERION

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.73

CX Basic pKa: 9.40

CX LogP: 2.45

CX LogD: 2.46

Aromatic Rings: 0

Heavy Atoms: 33

QED Weighted: 0.27

Np Likeness Score: 1.54

References

1. Pandya K, Dietrich D, Seibert J, Vederas JC, Odermatt A..  (2013)  Synthesis of sterically encumbered 11β-aminoprogesterone derivatives and evaluation as 11β-hydroxysteroid dehydrogenase inhibitors and mineralocorticoid receptor antagonists.,  21  (21): [PMID:24074876] [10.1016/j.bmc.2013.08.068]

Source

Source(1):

• Scientific Literature