ID: ALA2440893

Max Phase: Preclinical

Molecular Formula: C29H46N2O5

Molecular Weight: 502.70

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](CO)NC(=O)OC(C)(C)C)C[C@]12C

Standard InChI:  InChI=1S/C29H46N2O5/c1-17(33)22-9-10-23-21-8-7-18-13-20(34)11-12-28(18,5)25(21)24(14-29(22,23)6)30-15-19(16-32)31-26(35)36-27(2,3)4/h13,19,21-25,30,32H,7-12,14-16H2,1-6H3,(H,31,35)/t19-,21-,22+,23-,24-,25+,28-,29+/m0/s1

Standard InChI Key:  YUDWCNHAOLNFDB-QEDGXHOQSA-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: 502.70

Molecular Weight (Monoisotopic): 502.3407

AlogP: 4.18

#Rotatable Bonds: 6

Polar Surface Area: 104.73

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.88

CX LogP: 3.23

CX LogD: 0.82

Aromatic Rings: 0

Heavy Atoms: 36

QED Weighted: 0.50

Np Likeness Score: 1.26

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