ID: ALA4753332

Max Phase: Preclinical

Molecular Formula: C40H49NO15

Molecular Weight: 783.82

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]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC

Standard InChI:  InChI=1S/C40H49NO15/c1-6-40(49)15-26(31-20(33(40)39(48)50-5)12-21-32(36(31)47)35(46)30-19(34(21)45)8-7-9-24(30)43)54-28-13-22(41)37(17(3)52-28)56-29-14-25(44)38(18(4)53-29)55-27-11-10-23(42)16(2)51-27/h7-9,12,16-18,22,25-29,33,37-38,43-44,47,49H,6,10-11,13-15,41H2,1-5H3/t16-,17-,18-,22-,25-,26-,27-,28-,29-,33-,37+,38+,40+/m0/s1

Standard InChI Key:  UTUWPAUJZCCHLM-MAOURQADSA-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: 783.82

Molecular Weight (Monoisotopic): 783.3102

AlogP: 2.55

#Rotatable Bonds: 8

Polar Surface Area: 239.83

Molecular Species: BASE

HBA: 16

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.53

CX Basic pKa: 9.37

CX LogP: 3.21

CX LogD: 3.09

Aromatic Rings: 2

Heavy Atoms: 56

QED Weighted: 0.21

Np Likeness Score: 1.56

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