ID: ALA4785287

Max Phase: Preclinical

Molecular Formula: C41H51NO16

Molecular Weight: 813.85

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)C)[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/C41H51NO16/c1-17-23(44)10-11-28(53-17)57-40-19(3)55-30(13-24(40)45)58-39-18(2)54-29(12-22(39)42(4)5)56-26-15-41(51,27(46)16-43)14-21-32(26)38(50)34-33(36(21)48)35(47)20-8-7-9-25(52-6)31(20)37(34)49/h7-9,17-19,22,24,26,28-30,39-40,43,45,48,50-51H,10-16H2,1-6H3/t17-,18-,19-,22-,24-,26-,28-,29-,30-,39+,40+,41-/m0/s1

Standard InChI Key:  BUNNANZEUZITRL-KGLUEZTISA-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: 813.85

Molecular Weight (Monoisotopic): 813.3208

AlogP: 1.60

#Rotatable Bonds: 10

Polar Surface Area: 237.28

Molecular Species: NEUTRAL

HBA: 17

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.02

CX Basic pKa: 7.48

CX LogP: 3.36

CX LogD: 3.28

Aromatic Rings: 2

Heavy Atoms: 58

QED Weighted: 0.18

Np Likeness Score: 1.36

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