ID: ALA2440890

Max Phase: Preclinical

Molecular Formula: C27H41NO4

Molecular Weight: 443.63

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)OC(C)(C)C)C[C@]12C

Standard InChI:  InChI=1S/C27H41NO4/c1-16(29)20-9-10-21-19-8-7-17-13-18(30)11-12-26(17,5)24(19)22(14-27(20,21)6)28-15-23(31)32-25(2,3)4/h13,19-22,24,28H,7-12,14-15H2,1-6H3/t19-,20+,21-,22-,24+,26-,27+/m0/s1

Standard InChI Key:  KSKUOVWHZUFSQK-OPCRWSCESA-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: 443.63

Molecular Weight (Monoisotopic): 443.3036

AlogP: 4.63

#Rotatable Bonds: 4

Polar Surface Area: 72.47

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.14

CX LogP: 3.84

CX LogD: 3.65

Aromatic Rings: 0

Heavy Atoms: 32

QED Weighted: 0.64

Np Likeness Score: 1.42

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