ID: ALA407039

Max Phase: Preclinical

Molecular Formula: C45H53NO16

Molecular Weight: 863.91

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](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C=O)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O

Standard InChI:  InChI=1S/C45H53NO16/c1-23(48)58-34-31-27(21-47)28(59-39(54)33(51)32(25-15-11-9-12-16-25)46-40(55)62-41(3,4)5)20-45(56,42(31,6)7)37(60-38(53)26-17-13-10-14-18-26)35-43(8,36(34)52)29(50)19-30-44(35,22-57-30)61-24(2)49/h9-18,21,28-30,32-35,37,50-51,56H,19-20,22H2,1-8H3,(H,46,55)/t28-,29-,30+,32-,33+,34+,35-,37-,43+,44-,45+/m0/s1

Standard InChI Key:  UCQXKUDOMMDWHZ-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: 863.91

Molecular Weight (Monoisotopic): 863.3364

AlogP: 3.01

#Rotatable Bonds: 10

Polar Surface Area: 247.59

Molecular Species: NEUTRAL

HBA: 16

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.60

CX Basic pKa:

CX LogP: 2.39

CX LogD: 2.39

Aromatic Rings: 2

Heavy Atoms: 62

QED Weighted: 0.15

Np Likeness Score: 1.76

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