ID: ALA2151733

Max Phase: Preclinical

Molecular Formula: C42H62N2O5

Molecular Weight: 674.97

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)[C@@H](OC(=O)CNCCCN)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OCc6ccccc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12

Standard InChI:  InChI=1S/C42H62N2O5/c1-37(2)32-14-17-42(7)35(40(32,5)16-15-33(37)49-34(46)26-44-23-11-22-43)31(45)24-29-30-25-39(4,19-18-38(30,3)20-21-41(29,42)6)36(47)48-27-28-12-9-8-10-13-28/h8-10,12-13,24,30,32-33,35,44H,11,14-23,25-27,43H2,1-7H3/t30-,32-,33-,35+,38+,39-,40-,41+,42+/m0/s1

Standard InChI Key:  MCRCQKNPFDIBQS-OUNHHPCWSA-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: 674.97

Molecular Weight (Monoisotopic): 674.4659

AlogP: 7.56

#Rotatable Bonds: 9

Polar Surface Area: 107.72

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.87

CX LogP: 7.11

CX LogD: 4.75

Aromatic Rings: 1

Heavy Atoms: 49

QED Weighted: 0.21

Np Likeness Score: 2.07

References

1. Csuk R, Schwarz S, Siewert B, Kluge R, Ströhl D..  (2011)  Synthesis and antitumor activity of ring A modified glycyrrhetinic acid derivatives.,  46  (11): [PMID:21959232] [10.1016/j.ejmech.2011.08.038]

Source

Source(1):

• Scientific Literature