ID: ALA4796372

Max Phase: Preclinical

Molecular Formula: C33H39NO14

Molecular Weight: 673.67

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

Standard InChI:  InChI=1S/C33H39NO14/c1-12-27(38)17(36)8-22(45-12)48-32-13(2)46-21(7-16(32)34)47-19-10-33(43,20(37)11-35)9-15-24(19)31(42)26-25(29(15)40)28(39)14-5-4-6-18(44-3)23(14)30(26)41/h4-6,12-13,16-17,19,21-22,27,32,35-36,38,40,42-43H,7-11,34H2,1-3H3/t12-,13-,16-,17-,19-,21-,22-,27+,32+,33-/m0/s1

Standard InChI Key:  DDKNKONQTRIQSW-IEALUYQASA-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: 673.67

Molecular Weight (Monoisotopic): 673.2371

AlogP: -0.12

#Rotatable Bonds: 7

Polar Surface Area: 244.76

Molecular Species: BASE

HBA: 15

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.99

CX Basic pKa: 9.01

CX LogP: 0.68

CX LogD: 0.31

Aromatic Rings: 2

Heavy Atoms: 48

QED Weighted: 0.16

Np Likeness Score: 1.73

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