ID: ALA320389

Max Phase: Preclinical

Molecular Formula: C47H60N2O15

Molecular Weight: 893.00

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(CN4CCOCC4)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C

Standard InChI:  InChI=1S/C47H60N2O15/c1-26(50)63-46-25-60-32(46)22-31(51)45(7)37(46)39(62-40(55)28-16-12-9-13-17-28)47(58)23-30(29(24-49-18-20-59-21-19-49)33(44(47,5)6)35(52)38(45)54)61-41(56)36(53)34(27-14-10-8-11-15-27)48-42(57)64-43(2,3)4/h8-17,30-32,34-37,39,51-53,58H,18-25H2,1-7H3,(H,48,57)/t30-,31-,32+,34-,35+,36+,37-,39-,45+,46-,47+/m0/s1

Standard InChI Key:  XSKZWQBJXPAZLO-MIDYMNAOSA-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: 893.00

Molecular Weight (Monoisotopic): 892.3994

AlogP: 2.57

#Rotatable Bonds: 10

Polar Surface Area: 236.92

Molecular Species: NEUTRAL

HBA: 16

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.90

CX Basic pKa: 5.89

CX LogP: 2.13

CX LogD: 2.11

Aromatic Rings: 2

Heavy Atoms: 64

QED Weighted: 0.13

Np Likeness Score: 1.35

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