ID: ALA2392559

Max Phase: Preclinical

Molecular Formula: C33H46O7

Molecular Weight: 554.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)[C@@]4(C(=O)OC1=C24)C(=O)[C@@H]1[C@@]2(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]2CC[C@]13C

Standard InChI:  InChI=1S/C33H46O7/c1-18(34)39-20-11-12-29(5)19(27(20,2)3)10-13-31(7)21(29)23(35)33-22-24(40-26(33)37)30(6,25(36)38-9)16-14-28(22,4)15-17-32(31,33)8/h19-21H,10-17H2,1-9H3/t19-,20-,21+,28+,29-,30-,31+,32-,33+/m0/s1

Standard InChI Key:  GAGQZIXUBXYMPB-SFIVEQDDSA-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: 554.72

Molecular Weight (Monoisotopic): 554.3244

AlogP: 5.94

#Rotatable Bonds: 2

Polar Surface Area: 95.97

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.28

CX LogD: 5.28

Aromatic Rings: 0

Heavy Atoms: 40

QED Weighted: 0.24

Np Likeness Score: 2.15

References

1. 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