ID: ALA217667

Max Phase: Preclinical

Molecular Formula: C53H70N2O13

Molecular Weight: 943.14

Molecule Type: Small molecule

Representations

Canonical SMILES:  C#CC[C@H](/C=C/C(C)=C/[C@@H](O)[C@H]1C[C@@H](OC)C[C@@](O)(Cc2nc(/C=C(\C)[C@@H]3O[C@@H]4C/C=C/c5nc(co5)[C@H]5C[C@H](O)C[C@@H](C[C@H]6CC(=C)C[C@H](C/C=C\C(=O)O[C@@H]([C@H]4C)[C@H]3C)O6)O5)co2)O1)OC

Standard InChI:  InChI=1S/C53H70N2O13/c1-9-12-38(60-7)18-17-31(2)21-44(57)47-26-42(61-8)27-53(59,68-47)28-49-54-36(29-62-49)22-33(4)51-35(6)52-34(5)45(66-51)14-11-15-48-55-43(30-63-48)46-24-37(56)23-41(65-46)25-40-20-32(3)19-39(64-40)13-10-16-50(58)67-52/h1,10-11,15-18,21-22,29-30,34-35,37-42,44-47,51-52,56-57,59H,3,12-14,19-20,23-28H2,2,4-8H3/b15-11+,16-10-,18-17+,31-21+,33-22+/t34-,35-,37+,38+,39-,40+,41-,42+,44+,45+,46+,47+,51-,52-,53-/m0/s1

Standard InChI Key:  DFCPSFLWZFKTME-ZFLJMKJUSA-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: 943.14

Molecular Weight (Monoisotopic): 942.4878

AlogP: 7.48

#Rotatable Bonds: 11

Polar Surface Area: 194.43

Molecular Species: NEUTRAL

HBA: 15

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.50

CX Basic pKa: 0.16

CX LogP: 5.36

CX LogD: 5.36

Aromatic Rings: 2

Heavy Atoms: 68

QED Weighted: 0.09

Np Likeness Score: 1.77

References

1. Uckun FM, Forsyth CJ..  (2001)  Anticancer activity of synthetic analogues of the phorboxazoles.,  11  (9): [PMID:11354372] [10.1016/s0960-894x(01)00191-3]

Source

Source(1):

• Scientific Literature