ID: ALA264583

Max Phase: Preclinical

Molecular Formula: C56H76O11S

Molecular Weight: 957.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C(=C\c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CS2.CCCCCCCCCCCCCC(=O)OCC1(C)[C@H]2[C@@H]3C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]3(O)[C@H](C)[C@@H](O)[C@]21OC(C)=O

Standard InChI:  InChI=1S/C36H56O9.C20H20O2S/c1-6-7-8-9-10-11-12-13-14-15-16-17-29(39)44-22-33(5)30-27-19-26(21-37)20-34(42)28(18-23(2)31(34)40)35(27,43)24(3)32(41)36(30,33)45-25(4)38;1-13(10-14-4-6-15(7-5-14)19(21)22)16-8-9-18-17(11-16)20(2,3)12-23-18/h18-19,24,27-28,30,32,37,41-43H,6-17,20-22H2,1-5H3;4-11H,12H2,1-3H3,(H,21,22)/b;13-10+/t24-,27+,28-,30-,32-,33?,34-,35-,36-;/m1./s1

Standard InChI Key:  AYONEHFAXVWZMN-WQACGJFTSA-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: 957.28

Molecular Weight (Monoisotopic): 956.5108

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. Spruce LW, Gale JB, Berlin KD, Verma AK, Breitman TR, Ji XH, van der Helm D..  (1991)  Novel heteroarotinoids: synthesis and biological activity.,  34  (1): [PMID:1992144] [10.1021/jm00105a065]

Source

Source(1):

• Scientific Literature