ID: ALA2402470

Max Phase: Preclinical

Molecular Formula: C21H22Cl2N4O2

Molecular Weight: 433.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1CC(n2c(=O)[nH]c3ccccc32)C[C@@H](C)N1C(=O)c1cc(Cl)c(N)c(Cl)c1

Standard InChI:  InChI=1S/C21H22Cl2N4O2/c1-11-7-14(27-18-6-4-3-5-17(18)25-21(27)29)8-12(2)26(11)20(28)13-9-15(22)19(24)16(23)10-13/h3-6,9-12,14H,7-8,24H2,1-2H3,(H,25,29)/t11-,12-/m1/s1

Standard InChI Key:  AOWNYHBHZWHKOU-VXGBXAGGSA-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: 433.34

Molecular Weight (Monoisotopic): 432.1120

AlogP: 4.47

#Rotatable Bonds: 2

Polar Surface Area: 84.12

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.90

CX Basic pKa: 0.85

CX LogP: 3.51

CX LogD: 3.51

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.59

Np Likeness Score: -0.90

References

1. Deng X, Shen Y, Yang J, He J, Zhao Y, Peng LY, Leng Y, Zhao QS..  (2013)  Discovery and structure-activity relationships of ent-Kaurene diterpenoids as potent and selective 11β-HSD1 inhibitors: potential impact in diabetes.,  65  [PMID:23747808] [10.1016/j.ejmech.2013.05.010]

Source

Source(1):

• Scientific Literature