ID: ALA4762286

Max Phase: Preclinical

Molecular Formula: C35H43NO14

Molecular Weight: 701.72

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](C)O2)[C@H](C)O1

Standard InChI:  InChI=1S/C35H43NO14/c1-14-29(40)19(38)10-24(47-14)50-34-15(2)48-23(9-18(34)36(3)4)49-21-12-35(45,22(39)13-37)11-17-26(21)33(44)28-27(31(17)42)30(41)16-7-6-8-20(46-5)25(16)32(28)43/h6-8,14-15,18-19,21,23-24,29,34,37-38,40,42,44-45H,9-13H2,1-5H3/t14-,15-,18-,19-,21-,23-,24-,29+,34+,35-/m0/s1

Standard InChI Key:  JLYYHMATMXHAJD-MUSIKMTQSA-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: 701.72

Molecular Weight (Monoisotopic): 701.2684

AlogP: 0.49

#Rotatable Bonds: 8

Polar Surface Area: 221.98

Molecular Species: NEUTRAL

HBA: 15

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.02

CX Basic pKa: 7.48

CX LogP: 2.06

CX LogD: 1.98

Aromatic Rings: 2

Heavy Atoms: 50

QED Weighted: 0.18

Np Likeness Score: 1.57

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