ID: ALA2440894

Max Phase: Preclinical

Molecular Formula: C24H36N2O4

Molecular Weight: 416.56

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](NC[C@H](N)C(=O)O)C[C@]12C

Standard InChI:  InChI=1S/C24H36N2O4/c1-13(27)17-6-7-18-16-5-4-14-10-15(28)8-9-23(14,2)21(16)20(11-24(17,18)3)26-12-19(25)22(29)30/h10,16-21,26H,4-9,11-12,25H2,1-3H3,(H,29,30)/t16-,17+,18-,19-,20-,21+,23-,24+/m0/s1

Standard InChI Key:  YVGKPKBONYGPMB-JNMIDYNYSA-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: 416.56

Molecular Weight (Monoisotopic): 416.2675

AlogP: 2.70

#Rotatable Bonds: 5

Polar Surface Area: 109.49

Molecular Species: ZWITTERION

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.15

CX Basic pKa: 10.53

CX LogP: -0.42

CX LogD: -0.45

Aromatic Rings: 0

Heavy Atoms: 30

QED Weighted: 0.64

Np Likeness Score: 1.93

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