ID: ALA262841

Max Phase: Preclinical

Molecular Formula: C53H75BrN2O14

Molecular Weight: 1044.09

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1C[C@@H]2C[C@@H]3C[C@@H](O)C[C@@H](O3)c3coc(n3)/C=C/C[C@H]3O[C@@H](/C(C)=C/[C@H](CO)NC(=O)C[C@]4(O)C[C@H](OC)C[C@H]([C@H](O)/C=C(C)/C=C/[C@@H](C/C=C/Br)OC)O4)[C@H](C)[C@@H](OC(=O)/C=C\C[C@@H](C1)O2)[C@H]3C

Standard InChI:  InChI=1S/C53H75BrN2O14/c1-31(16-17-38(63-6)12-10-18-54)21-44(59)47-26-42(64-7)27-53(62,70-47)28-48(60)55-36(29-57)22-33(3)51-35(5)52-34(4)45(68-51)13-9-14-49-56-43(30-65-49)46-24-37(58)23-41(67-46)25-40-20-32(2)19-39(66-40)11-8-15-50(61)69-52/h8-10,14-18,21-22,30,34-42,44-47,51-52,57-59,62H,2,11-13,19-20,23-29H2,1,3-7H3,(H,55,60)/b14-9+,15-8-,17-16+,18-10+,31-21+,33-22+/t34-,35-,36+,37+,38+,39-,40+,41-,42+,44+,45+,46+,47+,51-,52-,53-/m0/s1

Standard InChI Key:  OMDASWUIJVTXKG-CJNOQNAASA-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: 1044.09

Molecular Weight (Monoisotopic): 1042.4402

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. 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