ID: ALA4799572

Max Phase: Preclinical

Molecular Formula: C34H41NO14

Molecular Weight: 687.70

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](C)O3)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O

Standard InChI:  InChI=1S/C34H41NO14/c1-5-34(44)11-18(48-19-9-15(35)32(13(3)47-19)49-20-10-17(37)27(38)12(2)46-20)22-23(26(34)33(43)45-4)31(42)24-25(30(22)41)29(40)21-14(28(24)39)7-6-8-16(21)36/h6-8,12-13,15,17-20,26-27,32,36-38,41-42,44H,5,9-11,35H2,1-4H3/t12-,13-,15-,17-,18-,19-,20-,26-,27+,32+,34+/m0/s1

Standard InChI Key:  YKHJCRMPYWONTM-RRYXKZLTSA-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: 687.70

Molecular Weight (Monoisotopic): 687.2527

AlogP: 1.14

#Rotatable Bonds: 6

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: 7.74

CX Basic pKa: 9.91

CX LogP: 2.22

CX LogD: 2.01

Aromatic Rings: 2

Heavy Atoms: 49

QED Weighted: 0.14

Np Likeness Score: 1.62

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