ID: ALA321095

Max Phase: Preclinical

Molecular Formula: C46H57NO15

Molecular Weight: 863.95

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC1=C2[C@@H](OC(C)=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/C46H57NO15/c1-10-28-29(59-40(54)34(51)33(26-17-13-11-14-18-26)47-41(55)62-42(4,5)6)22-46(56)38(60-39(53)27-19-15-12-16-20-27)36-44(9,30(50)21-31-45(36,23-57-31)61-25(3)49)37(52)35(58-24(2)48)32(28)43(46,7)8/h11-20,29-31,33-36,38,50-51,56H,10,21-23H2,1-9H3,(H,47,55)/t29-,30-,31+,33-,34+,35+,36-,38-,44+,45-,46+/m0/s1

Standard InChI Key:  XZTXIKIVEUFRDR-FTCBEXCOSA-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: 863.95

Molecular Weight (Monoisotopic): 863.3728

AlogP: 4.22

#Rotatable Bonds: 10

Polar Surface Area: 230.52

Molecular Species: NEUTRAL

HBA: 15

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.91

CX Basic pKa:

CX LogP: 3.80

CX LogD: 3.80

Aromatic Rings: 2

Heavy Atoms: 62

QED Weighted: 0.15

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