ID: ALA2151724

Max Phase: Preclinical

Molecular Formula: C46H67NO7S

Molecular Weight: 778.11

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](CSCc6ccccc6)NC(=O)OC(C)(C)C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

Standard InChI:  InChI=1S/C46H67NO7S/c1-40(2,3)54-39(51)47-32(28-55-27-29-15-13-12-14-16-29)37(49)53-35-18-19-44(8)34(41(35,4)5)17-20-46(10)36(44)33(48)25-30-31-26-43(7,38(50)52-11)22-21-42(31,6)23-24-45(30,46)9/h12-16,25,31-32,34-36H,17-24,26-28H2,1-11H3,(H,47,51)/t31-,32-,34-,35-,36+,42+,43-,44-,45+,46+/m0/s1

Standard InChI Key:  FTXSOUKVWOVYKZ-VBTQCZFOSA-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: 778.11

Molecular Weight (Monoisotopic): 777.4638

AlogP: 9.88

#Rotatable Bonds: 8

Polar Surface Area: 108.00

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.40

CX Basic pKa:

CX LogP: 9.81

CX LogD: 9.81

Aromatic Rings: 1

Heavy Atoms: 55

QED Weighted: 0.21

Np Likeness Score: 1.69

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