ID: ALA428469

Max Phase: Preclinical

Molecular Formula: C47H58N2O16

Molecular Weight: 906.98

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)NCC1=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/C47H58N2O16/c1-24(50)48-22-29-30(62-41(57)35(54)34(27-16-12-10-13-17-27)49-42(58)65-43(4,5)6)21-47(59)39(63-40(56)28-18-14-11-15-19-28)37-45(9,31(53)20-32-46(37,23-60-32)64-26(3)52)38(55)36(61-25(2)51)33(29)44(47,7)8/h10-19,30-32,34-37,39,53-54,59H,20-23H2,1-9H3,(H,48,50)(H,49,58)/t30-,31-,32+,34-,35+,36+,37-,39-,45+,46-,47+/m0/s1

Standard InChI Key:  UNRBLZOZSRQBLE-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: 906.98

Molecular Weight (Monoisotopic): 906.3786

AlogP: 2.95

#Rotatable Bonds: 11

Polar Surface Area: 259.62

Molecular Species: NEUTRAL

HBA: 16

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.90

CX Basic pKa:

CX LogP: 1.79

CX LogD: 1.79

Aromatic Rings: 2

Heavy Atoms: 65

QED Weighted: 0.12

Np Likeness Score: 1.56

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