ID: ALA2151615

Max Phase: Preclinical

Molecular Formula: C68H104N2O10S2

Molecular Weight: 1173.72

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)CC[C@H](OC(=O)[C@@H](N)CSSC[C@H](N)C(=O)O[C@H]6CC[C@]7(C)[C@H]8C(=O)C=C9[C@@H]%10C[C@@](C)(C(=O)OC)CC[C@]%10(C)CC[C@@]9(C)[C@]8(C)CC[C@H]7C6(C)C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

Standard InChI:  InChI=1S/C68H104N2O10S2/c1-57(2)47-17-23-67(13)51(45(71)33-39-41-35-61(7,55(75)77-15)27-25-59(41,5)29-31-65(39,67)11)63(47,9)21-19-49(57)79-53(73)43(69)37-81-82-38-44(70)54(74)80-50-20-22-64(10)48(58(50,3)4)18-24-68(14)52(64)46(72)34-40-42-36-62(8,56(76)78-16)28-26-60(42,6)30-32-66(40,68)12/h33-34,41-44,47-52H,17-32,35-38,69-70H2,1-16H3/t41-,42-,43-,44-,47-,48-,49-,50-,51+,52+,59+,60+,61-,62-,63-,64-,65+,66+,67+,68+/m0/s1

Standard InChI Key:  XCTAVIZAFIGNEU-BSCADDOHSA-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: 1173.72

Molecular Weight (Monoisotopic): 1172.7132

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

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