ID: ALA4743488

Max Phase: Preclinical

Molecular Formula: C28H31NO10

Molecular Weight: 541.55

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC

Standard InChI:  InChI=1S/C28H31NO10/c1-4-28(36)10-17(39-18-9-15(29)23(31)11(2)38-18)20-13(22(28)27(35)37-3)8-14-21(26(20)34)25(33)19-12(24(14)32)6-5-7-16(19)30/h5-8,11,15,17-18,22-23,30-31,34,36H,4,9-10,29H2,1-3H3/t11-,15-,17-,18-,22-,23+,28+/m0/s1

Standard InChI Key:  MCWLCHNOMBKWNJ-JXJKFGGBSA-N

Molecule Features

Natural Product: Yes

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: 541.55

Molecular Weight (Monoisotopic): 541.1948

AlogP: 1.56

#Rotatable Bonds: 4

Polar Surface Area: 185.84

Molecular Species: BASE

HBA: 11

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.53

CX Basic pKa: 9.49

CX LogP: 1.73

CX LogD: 1.60

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.30

Np Likeness Score: 1.92

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