ID: ALA398439

Max Phase: Preclinical

Molecular Formula: C60H73NO19S2

Molecular Weight: 1176.37

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](OC(=O)C(C)(C)CCSS[C@@H]4C[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O

Standard InChI:  InChI=1S/C60H73NO19S2/c1-31-38(28-60(74)51(79-53(71)36-22-16-11-17-23-36)49-58(8,40(65)27-41-59(49,30-75-41)80-33(3)64)50(69)47(76-32(2)63)42(31)57(60,6)7)77-54(72)48(43(34-18-12-9-13-19-34)61-52(70)35-20-14-10-15-21-35)78-55(73)56(4,5)24-25-81-82-39-26-37(29-62)44(66)46(68)45(39)67/h9-23,37-41,43-49,51,62,65-68,74H,24-30H2,1-8H3,(H,61,70)/t37-,38+,39-,40+,41-,43+,44-,45+,46+,47-,48-,49+,51+,58-,59+,60-/m1/s1

Standard InChI Key:  COUBLLMRINAQGH-QMDNVXHOSA-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: 1176.37

Molecular Weight (Monoisotopic): 1175.4218

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Ganesh T..  (2007)  Improved biochemical strategies for targeted delivery of taxoids.,  15  (11): [PMID:17419065] [10.1016/j.bmc.2007.03.041]

Source

Source(1):

• Scientific Literature