ID: ALA4757229

Max Phase: Preclinical

Molecular Formula: C31H37NO10

Molecular Weight: 583.63

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C31H37NO10/c1-7-31(38)13-20(42-21-12-18(32(3)4)26(33)14(2)41-21)23-16(25(31)30(37)40-6)11-17-24(29(23)36)28(35)22-15(27(17)34)9-8-10-19(22)39-5/h8-11,14,18,20-21,25-26,33,36,38H,7,12-13H2,1-6H3/t14-,18-,20-,21-,25-,26+,31+/m0/s1

Standard InChI Key:  WBMXRYALFPXLMA-UCPUWLPESA-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: 583.63

Molecular Weight (Monoisotopic): 583.2417

AlogP: 2.46

#Rotatable Bonds: 6

Polar Surface Area: 152.06

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.57

CX Basic pKa: 8.46

CX LogP: 2.15

CX LogD: 1.97

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.37

Np Likeness Score: 1.61

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