ID: ALA3219946

Max Phase: Preclinical

Molecular Formula: C78H78N4O37

Molecular Weight: 1663.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)OCc2ccc(NC(=O)OCc3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c([N+](=O)[O-])c3)c(COC(=O)N[C@H]3C[C@H](O[C@H]4C[C@](O)(C(=O)CO)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)O[C@@H](C)[C@H]3O)c2)[C@H](O)[C@H](C)O1

Standard InChI:  InChI=1S/C78H78N4O37/c1-28-58(87)38(17-48(114-28)116-44-21-77(105,46(85)23-83)19-35-52(44)66(95)56-54(62(35)91)60(89)33-7-5-9-42(109-3)50(33)64(56)93)80-75(103)111-25-30-11-13-37(79-74(102)112-26-31-12-14-41(40(16-31)82(107)108)118-73-70(99)68(97)69(98)71(119-73)72(100)101)32(15-30)27-113-76(104)81-39-18-49(115-29(2)59(39)88)117-45-22-78(106,47(86)24-84)20-36-53(45)67(96)57-55(63(36)92)61(90)34-8-6-10-43(110-4)51(34)65(57)94/h5-16,28-29,38-39,44-45,48-49,58-59,68-71,73,83-84,87-88,91-92,95-99,105-106H,17-27H2,1-4H3,(H,79,102)(H,80,103)(H,81,104)(H,100,101)/t28-,29-,38-,39-,44-,45-,48-,49-,58+,59+,68-,69-,70+,71-,73+,77-,78-/m0/s1

Standard InChI Key:  OLTZUZHNGAWOKI-YCZSLJRFSA-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: 1663.47

Molecular Weight (Monoisotopic): 1662.4345

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. Grinda M, Clarhaut J, Renoux B, Tranoy-Opalinski I, Papot S.  (2012)  A self-immolative dendritic glucuronide prodrug of doxorubicin,  3  (1): [10.1039/C1MD00193K]

Source

Source(1):

• Scientific Literature