ID: ALA2440891

Max Phase: Preclinical

Molecular Formula: C23H33NO4

Molecular Weight: 387.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](NCC(=O)O)C[C@]12C

Standard InChI:  InChI=1S/C23H33NO4/c1-13(25)17-6-7-18-16-5-4-14-10-15(26)8-9-22(14,2)21(16)19(11-23(17,18)3)24-12-20(27)28/h10,16-19,21,24H,4-9,11-12H2,1-3H3,(H,27,28)/t16-,17+,18-,19-,21+,22-,23+/m0/s1

Standard InChI Key:  YLVGBZUGOFZMTJ-ANGCPZDQSA-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: 387.52

Molecular Weight (Monoisotopic): 387.2410

AlogP: 3.38

#Rotatable Bonds: 4

Polar Surface Area: 83.47

Molecular Species: ZWITTERION

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.03

CX Basic pKa: 10.93

CX LogP: 0.17

CX LogD: 0.17

Aromatic Rings: 0

Heavy Atoms: 28

QED Weighted: 0.77

Np Likeness Score: 1.81

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