ID: ALA4762068

Max Phase: Preclinical

Molecular Formula: C39H47NO16

Molecular Weight: 785.80

Molecule Type: Unknown

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](N)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3CCC(=O)[C@H](C)O3)[C@H](C)O2)[C@H](C)O1

Standard InChI:  InChI=1S/C39H47NO16/c1-15-21(42)8-9-26(51-15)55-38-17(3)53-28(11-22(38)43)56-37-16(2)52-27(10-20(37)40)54-24-13-39(49,25(44)14-41)12-19-30(24)36(48)32-31(34(19)46)33(45)18-6-5-7-23(50-4)29(18)35(32)47/h5-7,15-17,20,22,24,26-28,37-38,41,43,46,48-49H,8-14,40H2,1-4H3/t15-,16-,17-,20-,22-,24-,26-,27-,28-,37+,38+,39-/m0/s1

Standard InChI Key:  VEYVSXCINGFXMS-ILPMSGFSSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 785.80

Molecular Weight (Monoisotopic): 785.2895

AlogP: 1.00

#Rotatable Bonds: 9

Polar Surface Area: 260.06

Molecular Species: BASE

HBA: 17

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.99

CX Basic pKa: 9.01

CX LogP: 1.98

CX LogD: 1.60

Aromatic Rings: 2

Heavy Atoms: 56

QED Weighted: 0.17

Np Likeness Score: 1.49

References

1. Wander DPA,van der Zanden SY,van der Marel GA,Overkleeft HS,Neefjes J,Codée JDC.  (2020)  Doxorubicin and Aclarubicin: Shuffling Anthracycline Glycans for Improved Anticancer Agents.,  63  (21): [PMID:33064004] [10.1021/acs.jmedchem.0c01191]

Source

Source(1):

• Scientific Literature