ID: ALA2376175

Max Phase: Preclinical

Molecular Formula: C33H50O5

Molecular Weight: 526.76

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

Standard InChI:  InChI=1S/C33H50O5/c1-20(34)38-25-11-12-31(6)24(28(25,2)3)10-13-33(8)26(31)23(35)18-21-22-19-30(5,27(36)37-9)15-14-29(22,4)16-17-32(21,33)7/h18,22,24-26H,10-17,19H2,1-9H3/t22-,24-,25-,26+,29+,30-,31-,32+,33+/m0/s1

Standard InChI Key:  SQKQLNBOGMDCIC-IREBYWSLSA-N

Molecule Features

Natural Product: Yes

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: 526.76

Molecular Weight (Monoisotopic): 526.3658

AlogP: 7.07

#Rotatable Bonds: 2

Polar Surface Area: 69.67

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:

CX LogP: 6.62

CX LogD: 6.62

Aromatic Rings: 0

Heavy Atoms: 38

QED Weighted: 0.36

Np Likeness Score: 2.99

References

1. Kalani K, Kushwaha V, Verma R, Murthy PK, Srivastava SK..  (2013)  Glycyrrhetinic acid and its analogs: a new class of antifilarial agents.,  23  (9): [PMID:23541646] [10.1016/j.bmcl.2013.02.115]

2. Csuk R, Siewert B, Wiemann J..  (2013)  A bioassay-driven discovery of an unexpected selenophene and its cytotoxicity.,  23  (12): [PMID:23664875] [10.1016/j.bmcl.2013.04.036]

Source

Source(1):

• Scientific Literature