ID: ALA3818459

Max Phase: Preclinical

Molecular Formula: C35H35ClN2O12S

Molecular Weight: 706.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)c1ccc(C(N)=S)cc1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1.Cl

Standard InChI:  InChI=1S/C35H34N2O12S.ClH/c1-14-28(39)19(36)10-23(48-14)49-21-12-35(45,22(38)13-47-34(44)16-8-6-15(7-9-16)33(37)50)11-18-25(21)32(43)27-26(30(18)41)29(40)17-4-3-5-20(46-2)24(17)31(27)42;/h3-9,14,19,21,23,28,39,41,43,45H,10-13,36H2,1-2H3,(H2,37,50);1H/t14-,19-,21-,23-,28+,35-;/m0./s1

Standard InChI Key:  DYCVUOOOWXRJLY-RUGGCTCTSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 706.73

Molecular Weight (Monoisotopic): 706.1832

AlogP: 1.50

#Rotatable Bonds: 8

Polar Surface Area: 238.16

Molecular Species: BASE

HBA: 14

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.00

CX Basic pKa: 9.03

CX LogP: 2.76

CX LogD: 2.33

Aromatic Rings: 3

Heavy Atoms: 50

QED Weighted: 0.09

Np Likeness Score: 1.08

References

1. Chegaev K, Rolando B, Cortese D, Gazzano E, Buondonno I, Lazzarato L, Fanelli M, Hattinger CM, Serra M, Riganti C, Fruttero R, Ghigo D, Gasco A..  (2016)  H2S-Donating Doxorubicins May Overcome Cardiotoxicity and Multidrug Resistance.,  59  (10): [PMID:27120394] [10.1021/acs.jmedchem.6b00184]

Source

Source(1):

• Scientific Literature