ID: ALA414997

Max Phase: Preclinical

Molecular Formula: C60H66NNa2O19P

Molecular Weight: 1138.17

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)CC(C)(C)c4c(C)cc(C)cc4OP(=O)([O-])[O-])[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O.[Na+].[Na+]

Standard InChI:  InChI=1S/C60H68NO19P.2Na/c1-32-26-33(2)45(40(27-32)80-81(71,72)73)56(6,7)30-44(65)77-49(47(37-20-14-11-15-21-37)61-53(67)38-22-16-12-17-23-38)55(69)76-41-29-60(70)52(78-54(68)39-24-18-13-19-25-39)50-58(10,42(64)28-43-59(50,31-74-43)79-36(5)63)51(66)48(75-35(4)62)46(34(41)3)57(60,8)9;;/h11-27,41-43,47-50,52,64,70H,28-31H2,1-10H3,(H,61,67)(H2,71,72,73);;/q;2*+1/p-2/t41-,42-,43+,47-,48+,49+,50-,52-,58+,59-,60+;;/m0../s1

Standard InChI Key:  LIYBDOOJXCPVMC-MTASYCBLSA-L

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: 1138.17

Molecular Weight (Monoisotopic): 1137.4123

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. Ueda Y, Mikkilineni AB, Knipe JO, Rose WC, Casazza AM, Vyas DM.  (1993)  Novel water soluble phosphate prodrugs of taxol possessing in vivo antitumor activity,  3  (8): [10.1016/S0960-894X(00)80058-X]

Source

Source(1):

• Scientific Literature