ID: ALA103251

Max Phase: Preclinical

Molecular Formula: C45H55NO16

Molecular Weight: 865.93

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)OCC1=C2[C@@H](O)C(=O)[C@@]3(C)[C@H]([C@H](OC(=O)c4ccccc4)[C@](O)(C[C@@H]1OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1)C2(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]3O

Standard InChI:  InChI=1S/C45H55NO16/c1-23(47)57-21-27-28(59-39(54)34(51)32(25-15-11-9-12-16-25)46-40(55)62-41(3,4)5)20-45(56)37(60-38(53)26-17-13-10-14-18-26)35-43(8,36(52)33(50)31(27)42(45,6)7)29(49)19-30-44(35,22-58-30)61-24(2)48/h9-18,28-30,32-35,37,49-51,56H,19-22H2,1-8H3,(H,46,55)/t28-,29-,30+,32-,33+,34+,35-,37-,43+,44-,45+/m0/s1

Standard InChI Key:  MZRKMIDXLANCIV-OAGWZNDDSA-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: 865.93

Molecular Weight (Monoisotopic): 865.3521

AlogP: 2.80

#Rotatable Bonds: 10

Polar Surface Area: 250.75

Molecular Species: NEUTRAL

HBA: 16

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.89

CX Basic pKa:

CX LogP: 2.08

CX LogD: 2.08

Aromatic Rings: 2

Heavy Atoms: 62

QED Weighted: 0.13

Np Likeness Score: 1.73

References

1. Uoto K, Mitsui I, Terasawa H, Soga T.  (1997)  First synthesis and cytotoxic activity of novel docetaxel analogs modified at the C18-position,  7  (23): [10.1016/S0960-894X(97)10128-7]

Source

Source(1):

• Scientific Literature