ID: ALA2151606

Max Phase: Preclinical

Molecular Formula: C33H46N2O3

Molecular Weight: 518.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)Cc6nccnc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

Standard InChI:  InChI=1S/C33H46N2O3/c1-28(2)24-9-10-33(7)25(31(24,5)19-22-26(28)35-16-15-34-22)23(36)17-20-21-18-30(4,27(37)38-8)12-11-29(21,3)13-14-32(20,33)6/h15-17,21,24-25H,9-14,18-19H2,1-8H3/t21-,24-,25+,29+,30-,31-,32+,33+/m0/s1

Standard InChI Key:  WHKLRIULUAHXON-VRDHBDTKSA-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: 518.74

Molecular Weight (Monoisotopic): 518.3508

AlogP: 6.64

#Rotatable Bonds: 1

Polar Surface Area: 69.15

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 0.68

CX LogP: 5.99

CX LogD: 5.99

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.39

Np Likeness Score: 2.63

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